Starting phenix.real_space_refine on Sat Feb 17 12:50:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi3_32520/02_2024/7wi3_32520.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi3_32520/02_2024/7wi3_32520.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi3_32520/02_2024/7wi3_32520.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi3_32520/02_2024/7wi3_32520.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi3_32520/02_2024/7wi3_32520.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wi3_32520/02_2024/7wi3_32520.pdb" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.004 sd= 0.046 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 196 5.16 5 C 43696 2.51 5 N 12240 2.21 5 O 13172 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 25": "OE1" <-> "OE2" Residue "A PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 40": "OD1" <-> "OD2" Residue "A ASP 66": "OD1" <-> "OD2" Residue "A ARG 68": "NH1" <-> "NH2" Residue "A ARG 96": "NH1" <-> "NH2" Residue "A PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 128": "NH1" <-> "NH2" Residue "A ASP 153": "OD1" <-> "OD2" Residue "A ARG 231": "NH1" <-> "NH2" Residue "A ASP 254": "OD1" <-> "OD2" Residue "A GLU 256": "OE1" <-> "OE2" Residue "A PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 285": "OD1" <-> "OD2" Residue "A PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 298": "NH1" <-> "NH2" Residue "A TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 102": "OE1" <-> "OE2" Residue "B GLU 104": "OE1" <-> "OE2" Residue "B GLU 171": "OE1" <-> "OE2" Residue "B TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 202": "OD1" <-> "OD2" Residue "B GLU 221": "OE1" <-> "OE2" Residue "B PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 320": "OE1" <-> "OE2" Residue "C ASP 40": "OD1" <-> "OD2" Residue "C ASP 42": "OD1" <-> "OD2" Residue "C ARG 68": "NH1" <-> "NH2" Residue "C ASP 77": "OD1" <-> "OD2" Residue "C ARG 96": "NH1" <-> "NH2" Residue "C TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 128": "NH1" <-> "NH2" Residue "C ASP 135": "OD1" <-> "OD2" Residue "C TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 298": "NH1" <-> "NH2" Residue "C TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 25": "OE1" <-> "OE2" Residue "D ASP 40": "OD1" <-> "OD2" Residue "D ARG 68": "NH1" <-> "NH2" Residue "D ASP 73": "OD1" <-> "OD2" Residue "D PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 90": "OD1" <-> "OD2" Residue "D ARG 96": "NH1" <-> "NH2" Residue "D TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 128": "NH1" <-> "NH2" Residue "D ASP 138": "OD1" <-> "OD2" Residue "D ASP 207": "OD1" <-> "OD2" Residue "D TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 230": "OE1" <-> "OE2" Residue "D ARG 231": "NH1" <-> "NH2" Residue "D ASP 254": "OD1" <-> "OD2" Residue "D GLU 256": "OE1" <-> "OE2" Residue "D PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 298": "NH1" <-> "NH2" Residue "D PHE 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 48": "OE1" <-> "OE2" Residue "E TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 94": "OE1" <-> "OE2" Residue "E GLU 95": "OE1" <-> "OE2" Residue "F GLU 102": "OE1" <-> "OE2" Residue "F ARG 105": "NH1" <-> "NH2" Residue "F PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 153": "OD1" <-> "OD2" Residue "F GLU 154": "OE1" <-> "OE2" Residue "F TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 182": "OD1" <-> "OD2" Residue "F TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 258": "NH1" <-> "NH2" Residue "F GLU 267": "OE1" <-> "OE2" Residue "F GLU 269": "OE1" <-> "OE2" Residue "F TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 289": "OE1" <-> "OE2" Residue "F TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 323": "NH1" <-> "NH2" Residue "G TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 258": "NH1" <-> "NH2" Residue "G TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 323": "NH1" <-> "NH2" Residue "G ASP 345": "OD1" <-> "OD2" Residue "H PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 48": "OE1" <-> "OE2" Residue "H TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 91": "OE1" <-> "OE2" Residue "H GLU 94": "OE1" <-> "OE2" Residue "H GLU 95": "OE1" <-> "OE2" Residue "H PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 40": "OE1" <-> "OE2" Residue "I GLU 55": "OE1" <-> "OE2" Residue "I ASP 62": "OD1" <-> "OD2" Residue "I TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 74": "OD1" <-> "OD2" Residue "I PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 94": "OE1" <-> "OE2" Residue "J GLU 95": "OE1" <-> "OE2" Residue "K TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 48": "OE1" <-> "OE2" Residue "K TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 91": "OE1" <-> "OE2" Residue "K GLU 94": "OE1" <-> "OE2" Residue "K GLU 95": "OE1" <-> "OE2" Residue "K PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 55": "OE1" <-> "OE2" Residue "L GLU 94": "OE1" <-> "OE2" Residue "L GLU 95": "OE1" <-> "OE2" Residue "Y TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 25": "OE1" <-> "OE2" Residue "Y ASP 40": "OD1" <-> "OD2" Residue "Y PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 66": "OD1" <-> "OD2" Residue "Y ARG 68": "NH1" <-> "NH2" Residue "Y TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 96": "NH1" <-> "NH2" Residue "Y PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 128": "NH1" <-> "NH2" Residue "Y ASP 153": "OD1" <-> "OD2" Residue "Y ARG 231": "NH1" <-> "NH2" Residue "Y ASP 254": "OD1" <-> "OD2" Residue "Y GLU 256": "OE1" <-> "OE2" Residue "Y PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 285": "OD1" <-> "OD2" Residue "Y PHE 287": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 298": "NH1" <-> "NH2" Residue "Y PHE 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 104": "OE1" <-> "OE2" Residue "a PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 119": "OE1" <-> "OE2" Residue "a TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 202": "OD1" <-> "OD2" Residue "a GLU 207": "OE1" <-> "OE2" Residue "a TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 323": "NH1" <-> "NH2" Residue "a TYR 327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 25": "OE1" <-> "OE2" Residue "c ASP 40": "OD1" <-> "OD2" Residue "c ASP 42": "OD1" <-> "OD2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c ASP 77": "OD1" <-> "OD2" Residue "c ARG 96": "NH1" <-> "NH2" Residue "c TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 128": "NH1" <-> "NH2" Residue "c ASP 135": "OD1" <-> "OD2" Residue "c ASP 142": "OD1" <-> "OD2" Residue "c TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 298": "NH1" <-> "NH2" Residue "c TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 25": "OE1" <-> "OE2" Residue "e ASP 40": "OD1" <-> "OD2" Residue "e ASP 42": "OD1" <-> "OD2" Residue "e ARG 68": "NH1" <-> "NH2" Residue "e ASP 73": "OD1" <-> "OD2" Residue "e PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 96": "NH1" <-> "NH2" Residue "e TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 128": "NH1" <-> "NH2" Residue "e ASP 138": "OD1" <-> "OD2" Residue "e ASP 207": "OD1" <-> "OD2" Residue "e TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 230": "OE1" <-> "OE2" Residue "e ARG 231": "NH1" <-> "NH2" Residue "e ASP 254": "OD1" <-> "OD2" Residue "e ASP 285": "OD1" <-> "OD2" Residue "e PHE 287": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 298": "NH1" <-> "NH2" Residue "e PHE 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 48": "OE1" <-> "OE2" Residue "g TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 91": "OE1" <-> "OE2" Residue "g GLU 94": "OE1" <-> "OE2" Residue "g GLU 95": "OE1" <-> "OE2" Residue "g PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 102": "OE1" <-> "OE2" Residue "i ARG 105": "NH1" <-> "NH2" Residue "i TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 258": "NH1" <-> "NH2" Residue "i GLU 267": "OE1" <-> "OE2" Residue "i TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 289": "OE1" <-> "OE2" Residue "i TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 323": "NH1" <-> "NH2" Residue "k PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 258": "NH1" <-> "NH2" Residue "k TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 323": "NH1" <-> "NH2" Residue "k ASP 345": "OD1" <-> "OD2" Residue "m PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 48": "OE1" <-> "OE2" Residue "m TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 74": "OD1" <-> "OD2" Residue "m GLU 91": "OE1" <-> "OE2" Residue "m GLU 94": "OE1" <-> "OE2" Residue "m GLU 95": "OE1" <-> "OE2" Residue "m PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 55": "OE1" <-> "OE2" Residue "o TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 33": "OD1" <-> "OD2" Residue "q TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 55": "OE1" <-> "OE2" Residue "q TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 94": "OE1" <-> "OE2" Residue "q GLU 95": "OE1" <-> "OE2" Residue "s TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 48": "OE1" <-> "OE2" Residue "s GLU 55": "OE1" <-> "OE2" Residue "s TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 91": "OE1" <-> "OE2" Residue "s GLU 94": "OE1" <-> "OE2" Residue "s GLU 95": "OE1" <-> "OE2" Residue "s PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 33": "OD1" <-> "OD2" Residue "u TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 94": "OE1" <-> "OE2" Residue "u GLU 95": "OE1" <-> "OE2" Residue "u PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 25": "OE1" <-> "OE2" Residue "Z PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 40": "OD1" <-> "OD2" Residue "Z ARG 68": "NH1" <-> "NH2" Residue "Z TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 96": "NH1" <-> "NH2" Residue "Z PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 128": "NH1" <-> "NH2" Residue "Z ASP 153": "OD1" <-> "OD2" Residue "Z ARG 231": "NH1" <-> "NH2" Residue "Z ASP 254": "OD1" <-> "OD2" Residue "Z PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 285": "OD1" <-> "OD2" Residue "Z ARG 298": "NH1" <-> "NH2" Residue "Z PHE 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 102": "OE1" <-> "OE2" Residue "b GLU 119": "OE1" <-> "OE2" Residue "b GLU 131": "OE1" <-> "OE2" Residue "b GLU 160": "OE1" <-> "OE2" Residue "b GLU 171": "OE1" <-> "OE2" Residue "b TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 182": "OD1" <-> "OD2" Residue "b TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 202": "OD1" <-> "OD2" Residue "b GLU 207": "OE1" <-> "OE2" Residue "b TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 323": "NH1" <-> "NH2" Residue "b TYR 327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 25": "OE1" <-> "OE2" Residue "d ASP 40": "OD1" <-> "OD2" Residue "d ASP 42": "OD1" <-> "OD2" Residue "d ARG 68": "NH1" <-> "NH2" Residue "d ASP 77": "OD1" <-> "OD2" Residue "d TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 96": "NH1" <-> "NH2" Residue "d TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 128": "NH1" <-> "NH2" Residue "d ASP 142": "OD1" <-> "OD2" Residue "d TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 298": "NH1" <-> "NH2" Residue "d PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 25": "OE1" <-> "OE2" Residue "f ASP 40": "OD1" <-> "OD2" Residue "f PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 66": "OD1" <-> "OD2" Residue "f ARG 68": "NH1" <-> "NH2" Residue "f ASP 73": "OD1" <-> "OD2" Residue "f PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 96": "NH1" <-> "NH2" Residue "f TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 128": "NH1" <-> "NH2" Residue "f ASP 138": "OD1" <-> "OD2" Residue "f TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 231": "NH1" <-> "NH2" Residue "f ASP 254": "OD1" <-> "OD2" Residue "f PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 287": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 298": "NH1" <-> "NH2" Residue "h TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 94": "OE1" <-> "OE2" Residue "h GLU 95": "OE1" <-> "OE2" Residue "h PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j GLU 104": "OE1" <-> "OE2" Residue "j ARG 105": "NH1" <-> "NH2" Residue "j GLU 138": "OE1" <-> "OE2" Residue "j GLU 142": "OE1" <-> "OE2" Residue "j TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 222": "OE1" <-> "OE2" Residue "j PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 245": "OE1" <-> "OE2" Residue "j ARG 258": "NH1" <-> "NH2" Residue "j GLU 267": "OE1" <-> "OE2" Residue "j TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 289": "OE1" <-> "OE2" Residue "j ARG 323": "NH1" <-> "NH2" Residue "j TYR 327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 171": "OE1" <-> "OE2" Residue "l TYR 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 258": "NH1" <-> "NH2" Residue "l TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 323": "NH1" <-> "NH2" Residue "l ASP 345": "OD1" <-> "OD2" Residue "n TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 48": "OE1" <-> "OE2" Residue "n TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 91": "OE1" <-> "OE2" Residue "n GLU 94": "OE1" <-> "OE2" Residue "n GLU 95": "OE1" <-> "OE2" Residue "n PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 55": "OE1" <-> "OE2" Residue "p TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 91": "OE1" <-> "OE2" Residue "p PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 94": "OE1" <-> "OE2" Residue "r GLU 95": "OE1" <-> "OE2" Residue "r PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 48": "OE1" <-> "OE2" Residue "t GLU 91": "OE1" <-> "OE2" Residue "t GLU 94": "OE1" <-> "OE2" Residue "t GLU 95": "OE1" <-> "OE2" Residue "t PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 47": "NH1" <-> "NH2" Residue "v ARG 50": "NH1" <-> "NH2" Residue "v GLU 55": "OE1" <-> "OE2" Residue "v GLU 94": "OE1" <-> "OE2" Residue "v GLU 95": "OE1" <-> "OE2" Residue "v PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 25": "OE1" <-> "OE2" Residue "M ASP 40": "OD1" <-> "OD2" Residue "M ASP 66": "OD1" <-> "OD2" Residue "M ARG 68": "NH1" <-> "NH2" Residue "M ARG 96": "NH1" <-> "NH2" Residue "M PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 128": "NH1" <-> "NH2" Residue "M ASP 153": "OD1" <-> "OD2" Residue "M TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 231": "NH1" <-> "NH2" Residue "M ASP 254": "OD1" <-> "OD2" Residue "M GLU 256": "OE1" <-> "OE2" Residue "M PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 285": "OD1" <-> "OD2" Residue "M ARG 298": "NH1" <-> "NH2" Residue "M TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 322": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 131": "OE1" <-> "OE2" Residue "N TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 202": "OD1" <-> "OD2" Residue "N PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 267": "OE1" <-> "OE2" Residue "N ARG 323": "NH1" <-> "NH2" Residue "N ASP 345": "OD1" <-> "OD2" Residue "O TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 40": "OD1" <-> "OD2" Residue "O ASP 42": "OD1" <-> "OD2" Residue "O ARG 68": "NH1" <-> "NH2" Residue "O ASP 77": "OD1" <-> "OD2" Residue "O PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 90": "OD1" <-> "OD2" Residue "O ARG 96": "NH1" <-> "NH2" Residue "O TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 111": "OD1" <-> "OD2" Residue "O ARG 128": "NH1" <-> "NH2" Residue "O ASP 135": "OD1" <-> "OD2" Residue "O TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 287": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 298": "NH1" <-> "NH2" Residue "O ASP 321": "OD1" <-> "OD2" Residue "O PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 325": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 25": "OE1" <-> "OE2" Residue "P ASP 40": "OD1" <-> "OD2" Residue "P ASP 66": "OD1" <-> "OD2" Residue "P ARG 68": "NH1" <-> "NH2" Residue "P PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 96": "NH1" <-> "NH2" Residue "P TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 128": "NH1" <-> "NH2" Residue "P ASP 138": "OD1" <-> "OD2" Residue "P ASP 207": "OD1" <-> "OD2" Residue "P TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 231": "NH1" <-> "NH2" Residue "P GLU 245": "OE1" <-> "OE2" Residue "P ASP 254": "OD1" <-> "OD2" Residue "P PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 298": "NH1" <-> "NH2" Residue "P PHE 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 48": "OE1" <-> "OE2" Residue "Q TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 94": "OE1" <-> "OE2" Residue "Q GLU 95": "OE1" <-> "OE2" Residue "R GLU 102": "OE1" <-> "OE2" Residue "R ARG 105": "NH1" <-> "NH2" Residue "R PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 258": "NH1" <-> "NH2" Residue "R GLU 267": "OE1" <-> "OE2" Residue "R TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 323": "NH1" <-> "NH2" Residue "S ARG 258": "NH1" <-> "NH2" Residue "S TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 323": "NH1" <-> "NH2" Residue "T PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 48": "OE1" <-> "OE2" Residue "T TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 74": "OD1" <-> "OD2" Residue "T GLU 91": "OE1" <-> "OE2" Residue "T GLU 94": "OE1" <-> "OE2" Residue "T GLU 95": "OE1" <-> "OE2" Residue "T PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 55": "OE1" <-> "OE2" Residue "U TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 74": "OD1" <-> "OD2" Residue "U GLU 94": "OE1" <-> "OE2" Residue "U GLU 95": "OE1" <-> "OE2" Residue "U PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 94": "OE1" <-> "OE2" Residue "V GLU 95": "OE1" <-> "OE2" Residue "V PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 48": "OE1" <-> "OE2" Residue "W ASP 62": "OD1" <-> "OD2" Residue "W GLU 91": "OE1" <-> "OE2" Residue "W GLU 94": "OE1" <-> "OE2" Residue "W GLU 95": "OE1" <-> "OE2" Residue "W PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 55": "OE1" <-> "OE2" Residue "X GLU 94": "OE1" <-> "OE2" Residue "X GLU 95": "OE1" <-> "OE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 69304 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 2338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2338 Classifications: {'peptide': 293} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 284} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 15 Chain: "B" Number of atoms: 2169 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2169 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 263} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 2290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2290 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 280} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "D" Number of atoms: 2311 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2311 Classifications: {'peptide': 290} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 282} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "E" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 658 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 6, 'TRANS': 74} Chain: "F" Number of atoms: 2165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2165 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 11, 'TRANS': 263} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "G" Number of atoms: 2173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2173 Classifications: {'peptide': 275} Link IDs: {'PTRANS': 11, 'TRANS': 263} Chain: "H" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 658 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 6, 'TRANS': 74} Chain: "I" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "J" Number of atoms: 635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 635 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 6, 'TRANS': 71} Chain: "K" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "L" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Y" Number of atoms: 2338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2338 Classifications: {'peptide': 293} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 284} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 15 Chain: "a" Number of atoms: 2169 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2169 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 263} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "c" Number of atoms: 2290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2290 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 280} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "e" Number of atoms: 2311 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2311 Classifications: {'peptide': 290} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 282} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "g" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 658 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 6, 'TRANS': 74} Chain: "i" Number of atoms: 2165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2165 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 11, 'TRANS': 263} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "k" Number of atoms: 2173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2173 Classifications: {'peptide': 275} Link IDs: {'PTRANS': 11, 'TRANS': 263} Chain: "m" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 658 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 6, 'TRANS': 74} Chain: "o" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "q" Number of atoms: 635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 635 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 6, 'TRANS': 71} Chain: "s" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "u" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "Z" Number of atoms: 2338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2338 Classifications: {'peptide': 293} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 284} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 15 Chain: "b" Number of atoms: 2169 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2169 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 263} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "d" Number of atoms: 2290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2290 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 280} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "f" Number of atoms: 2311 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2311 Classifications: {'peptide': 290} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 282} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "h" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 658 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 6, 'TRANS': 74} Chain: "j" Number of atoms: 2165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2165 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 11, 'TRANS': 263} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "l" Number of atoms: 2173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2173 Classifications: {'peptide': 275} Link IDs: {'PTRANS': 11, 'TRANS': 263} Chain: "n" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 658 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 6, 'TRANS': 74} Chain: "p" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "r" Number of atoms: 635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 635 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 6, 'TRANS': 71} Chain: "t" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "v" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "M" Number of atoms: 2338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 293, 2338 Classifications: {'peptide': 293} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 284} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 15 Chain: "N" Number of atoms: 2169 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2169 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 263} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "O" Number of atoms: 2290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2290 Classifications: {'peptide': 287} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 280} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "P" Number of atoms: 2311 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2311 Classifications: {'peptide': 290} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 282} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "Q" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 658 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 6, 'TRANS': 74} Chain: "R" Number of atoms: 2165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2165 Classifications: {'peptide': 275} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 11, 'TRANS': 263} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "S" Number of atoms: 2173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 275, 2173 Classifications: {'peptide': 275} Link IDs: {'PTRANS': 11, 'TRANS': 263} Chain: "T" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 658 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 6, 'TRANS': 74} Chain: "U" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "V" Number of atoms: 635 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 635 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 6, 'TRANS': 71} Chain: "W" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "X" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 643 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Time building chain proxies: 25.80, per 1000 atoms: 0.37 Number of scatterers: 69304 At special positions: 0 Unit cell: (237.494, 237.494, 179.837, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 196 16.00 O 13172 8.00 N 12240 7.00 C 43696 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 22.12 Conformation dependent library (CDL) restraints added in 9.1 seconds 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16520 Finding SS restraints... Secondary structure from input PDB file: 258 helices and 85 sheets defined 52.3% alpha, 13.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.61 Creating SS restraints... Processing helix chain 'A' and resid 1 through 20 Processing helix chain 'A' and resid 99 through 108 removed outlier: 3.534A pdb=" N GLY A 108 " --> pdb=" O TYR A 104 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 132 removed outlier: 4.422A pdb=" N ALA A 115 " --> pdb=" O ASP A 111 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY A 132 " --> pdb=" O ARG A 128 " (cutoff:3.500A) Processing helix chain 'A' and resid 135 through 142 removed outlier: 3.909A pdb=" N VAL A 140 " --> pdb=" O VAL A 136 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP A 142 " --> pdb=" O ASP A 138 " (cutoff:3.500A) Processing helix chain 'A' and resid 146 through 157 Processing helix chain 'A' and resid 216 through 249 removed outlier: 3.958A pdb=" N GLU A 245 " --> pdb=" O GLN A 241 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 288 removed outlier: 4.171A pdb=" N ALA A 253 " --> pdb=" O LEU A 249 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N SER A 288 " --> pdb=" O ALA A 284 " (cutoff:3.500A) Processing helix chain 'A' and resid 290 through 297 Processing helix chain 'A' and resid 299 through 307 Processing helix chain 'B' and resid 79 through 96 Processing helix chain 'B' and resid 169 through 175 Processing helix chain 'B' and resid 179 through 198 removed outlier: 3.619A pdb=" N SER B 183 " --> pdb=" O SER B 179 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N SER B 190 " --> pdb=" O GLN B 186 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N LYS B 198 " --> pdb=" O GLY B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 200 through 207 Processing helix chain 'B' and resid 210 through 225 removed outlier: 4.330A pdb=" N SER B 214 " --> pdb=" O THR B 210 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ASP B 215 " --> pdb=" O VAL B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 226 through 228 No H-bonds generated for 'chain 'B' and resid 226 through 228' Processing helix chain 'B' and resid 245 through 249 removed outlier: 3.719A pdb=" N ALA B 249 " --> pdb=" O GLU B 246 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 316 removed outlier: 4.074A pdb=" N ILE B 255 " --> pdb=" O PHE B 251 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ARG B 258 " --> pdb=" O ALA B 254 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N GLU B 259 " --> pdb=" O ILE B 255 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ASN B 260 " --> pdb=" O ALA B 256 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N TYR B 264 " --> pdb=" O ASN B 260 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ILE B 265 " --> pdb=" O GLU B 261 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG B 266 " --> pdb=" O GLN B 262 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N GLN B 276 " --> pdb=" O THR B 272 " (cutoff:3.500A) Proline residue: B 277 - end of helix removed outlier: 3.646A pdb=" N ASN B 280 " --> pdb=" O GLN B 276 " (cutoff:3.500A) Proline residue: B 313 - end of helix Processing helix chain 'B' and resid 318 through 335 removed outlier: 3.535A pdb=" N THR B 322 " --> pdb=" O ALA B 318 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG B 323 " --> pdb=" O PRO B 319 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU B 324 " --> pdb=" O GLU B 320 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG B 325 " --> pdb=" O ILE B 321 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU B 326 " --> pdb=" O THR B 322 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS B 333 " --> pdb=" O GLU B 329 " (cutoff:3.500A) Processing helix chain 'C' and resid 2 through 20 Processing helix chain 'C' and resid 101 through 107 Processing helix chain 'C' and resid 111 through 133 removed outlier: 3.968A pdb=" N ALA C 115 " --> pdb=" O ASP C 111 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LEU C 118 " --> pdb=" O GLN C 114 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG C 126 " --> pdb=" O LYS C 122 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLY C 132 " --> pdb=" O ARG C 128 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ARG C 133 " --> pdb=" O SER C 129 " (cutoff:3.500A) Processing helix chain 'C' and resid 135 through 142 Processing helix chain 'C' and resid 143 through 153 Processing helix chain 'C' and resid 216 through 288 removed outlier: 4.051A pdb=" N THR C 252 " --> pdb=" O LYS C 248 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA C 264 " --> pdb=" O THR C 260 " (cutoff:3.500A) Processing helix chain 'C' and resid 290 through 307 removed outlier: 3.912A pdb=" N TYR C 294 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N PHE C 307 " --> pdb=" O TYR C 303 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 19 Processing helix chain 'D' and resid 99 through 104 Processing helix chain 'D' and resid 111 through 132 removed outlier: 4.197A pdb=" N LEU D 118 " --> pdb=" O GLN D 114 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU D 119 " --> pdb=" O ALA D 115 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS D 122 " --> pdb=" O LEU D 118 " (cutoff:3.500A) Processing helix chain 'D' and resid 135 through 141 Processing helix chain 'D' and resid 147 through 157 removed outlier: 3.636A pdb=" N ASN D 156 " --> pdb=" O ARG D 152 " (cutoff:3.500A) Processing helix chain 'D' and resid 198 through 201 removed outlier: 4.006A pdb=" N LEU D 201 " --> pdb=" O MET D 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 198 through 201' Processing helix chain 'D' and resid 216 through 288 removed outlier: 4.215A pdb=" N GLN D 241 " --> pdb=" O ARG D 237 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N GLY D 242 " --> pdb=" O HIS D 238 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLN D 243 " --> pdb=" O ARG D 239 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP D 254 " --> pdb=" O ARG D 250 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU D 256 " --> pdb=" O THR D 252 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP D 276 " --> pdb=" O ARG D 272 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N LYS D 281 " --> pdb=" O ALA D 277 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LEU D 282 " --> pdb=" O GLU D 278 " (cutoff:3.500A) Processing helix chain 'D' and resid 290 through 307 removed outlier: 3.558A pdb=" N TYR D 294 " --> pdb=" O ASP D 290 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU D 304 " --> pdb=" O LEU D 300 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASN D 305 " --> pdb=" O ARG D 301 " (cutoff:3.500A) Processing helix chain 'E' and resid 33 through 43 Processing helix chain 'E' and resid 76 through 83 Processing helix chain 'E' and resid 97 through 107 Processing helix chain 'F' and resid 79 through 96 Processing helix chain 'F' and resid 169 through 175 Processing helix chain 'F' and resid 179 through 198 removed outlier: 3.938A pdb=" N SER F 183 " --> pdb=" O SER F 179 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU F 184 " --> pdb=" O PRO F 180 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASP F 189 " --> pdb=" O ARG F 185 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N SER F 190 " --> pdb=" O GLN F 186 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N LYS F 198 " --> pdb=" O GLY F 194 " (cutoff:3.500A) Processing helix chain 'F' and resid 200 through 206 Processing helix chain 'F' and resid 208 through 224 removed outlier: 3.715A pdb=" N GLN F 217 " --> pdb=" O ARG F 213 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ARG F 218 " --> pdb=" O SER F 214 " (cutoff:3.500A) Processing helix chain 'F' and resid 250 through 256 removed outlier: 3.975A pdb=" N ALA F 254 " --> pdb=" O ALA F 250 " (cutoff:3.500A) Processing helix chain 'F' and resid 257 through 315 removed outlier: 3.965A pdb=" N THR F 272 " --> pdb=" O ALA F 268 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ASN F 273 " --> pdb=" O GLU F 269 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU F 274 " --> pdb=" O ALA F 270 " (cutoff:3.500A) Proline residue: F 277 - end of helix removed outlier: 3.787A pdb=" N LYS F 294 " --> pdb=" O ALA F 290 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA F 295 " --> pdb=" O ARG F 291 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS F 310 " --> pdb=" O ALA F 306 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU F 311 " --> pdb=" O ARG F 307 " (cutoff:3.500A) Proline residue: F 313 - end of helix Processing helix chain 'F' and resid 321 through 337 removed outlier: 3.704A pdb=" N ASN F 337 " --> pdb=" O LYS F 333 " (cutoff:3.500A) Processing helix chain 'G' and resid 79 through 97 Processing helix chain 'G' and resid 169 through 177 removed outlier: 4.416A pdb=" N VAL G 177 " --> pdb=" O TYR G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 179 through 197 removed outlier: 3.646A pdb=" N LEU G 184 " --> pdb=" O PRO G 180 " (cutoff:3.500A) Processing helix chain 'G' and resid 200 through 225 removed outlier: 3.754A pdb=" N ILE G 204 " --> pdb=" O THR G 200 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N ARG G 209 " --> pdb=" O LEU G 205 " (cutoff:3.500A) removed outlier: 7.142A pdb=" N THR G 210 " --> pdb=" O THR G 206 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N VAL G 211 " --> pdb=" O GLU G 207 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ARG G 213 " --> pdb=" O ARG G 209 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N SER G 214 " --> pdb=" O THR G 210 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARG G 225 " --> pdb=" O GLU G 221 " (cutoff:3.500A) Processing helix chain 'G' and resid 226 through 228 No H-bonds generated for 'chain 'G' and resid 226 through 228' Processing helix chain 'G' and resid 249 through 318 removed outlier: 3.960A pdb=" N ASP G 253 " --> pdb=" O ALA G 249 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N ARG G 258 " --> pdb=" O ALA G 254 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N GLU G 259 " --> pdb=" O ILE G 255 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLN G 262 " --> pdb=" O ARG G 258 " (cutoff:3.500A) Proline residue: G 277 - end of helix removed outlier: 4.014A pdb=" N GLN G 284 " --> pdb=" O ASN G 280 " (cutoff:3.500A) Proline residue: G 313 - end of helix Processing helix chain 'G' and resid 318 through 335 removed outlier: 3.876A pdb=" N THR G 322 " --> pdb=" O ALA G 318 " (cutoff:3.500A) Processing helix chain 'H' and resid 33 through 42 Processing helix chain 'H' and resid 76 through 84 removed outlier: 3.707A pdb=" N LYS H 84 " --> pdb=" O ASN H 80 " (cutoff:3.500A) Processing helix chain 'H' and resid 97 through 106 Processing helix chain 'I' and resid 33 through 42 Processing helix chain 'I' and resid 76 through 84 removed outlier: 3.700A pdb=" N LYS I 84 " --> pdb=" O ASN I 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 98 through 107 Processing helix chain 'J' and resid 33 through 43 removed outlier: 3.675A pdb=" N ASN J 43 " --> pdb=" O GLN J 39 " (cutoff:3.500A) Processing helix chain 'J' and resid 75 through 84 removed outlier: 4.264A pdb=" N ASP J 79 " --> pdb=" O PRO J 75 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LYS J 84 " --> pdb=" O ASN J 80 " (cutoff:3.500A) Processing helix chain 'J' and resid 97 through 107 Processing helix chain 'K' and resid 33 through 43 Processing helix chain 'K' and resid 76 through 83 Processing helix chain 'K' and resid 97 through 107 removed outlier: 3.787A pdb=" N PHE K 107 " --> pdb=" O PHE K 103 " (cutoff:3.500A) Processing helix chain 'L' and resid 33 through 43 Processing helix chain 'L' and resid 76 through 84 Processing helix chain 'L' and resid 99 through 106 removed outlier: 3.977A pdb=" N PHE L 103 " --> pdb=" O LEU L 99 " (cutoff:3.500A) Processing helix chain 'Y' and resid 2 through 18 Processing helix chain 'Y' and resid 99 through 108 removed outlier: 3.543A pdb=" N GLY Y 108 " --> pdb=" O TYR Y 104 " (cutoff:3.500A) Processing helix chain 'Y' and resid 111 through 132 removed outlier: 4.533A pdb=" N ALA Y 115 " --> pdb=" O ASP Y 111 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLY Y 132 " --> pdb=" O ARG Y 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 135 through 142 removed outlier: 4.061A pdb=" N VAL Y 140 " --> pdb=" O VAL Y 136 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASP Y 142 " --> pdb=" O ASP Y 138 " (cutoff:3.500A) Processing helix chain 'Y' and resid 145 through 157 removed outlier: 3.834A pdb=" N LEU Y 149 " --> pdb=" O GLY Y 145 " (cutoff:3.500A) Processing helix chain 'Y' and resid 216 through 288 removed outlier: 3.946A pdb=" N GLU Y 245 " --> pdb=" O GLN Y 241 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ARG Y 250 " --> pdb=" O ALA Y 246 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ALA Y 251 " --> pdb=" O GLU Y 247 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N THR Y 252 " --> pdb=" O LYS Y 248 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ALA Y 253 " --> pdb=" O LEU Y 249 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N SER Y 288 " --> pdb=" O ALA Y 284 " (cutoff:3.500A) Processing helix chain 'Y' and resid 290 through 297 Processing helix chain 'Y' and resid 299 through 307 Processing helix chain 'a' and resid 79 through 97 Processing helix chain 'a' and resid 169 through 175 Processing helix chain 'a' and resid 179 through 198 removed outlier: 3.560A pdb=" N SER a 183 " --> pdb=" O SER a 179 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER a 190 " --> pdb=" O GLN a 186 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N LYS a 198 " --> pdb=" O GLY a 194 " (cutoff:3.500A) Processing helix chain 'a' and resid 200 through 207 Processing helix chain 'a' and resid 210 through 225 removed outlier: 4.156A pdb=" N SER a 214 " --> pdb=" O THR a 210 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ASP a 215 " --> pdb=" O VAL a 211 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ARG a 225 " --> pdb=" O GLU a 221 " (cutoff:3.500A) Processing helix chain 'a' and resid 251 through 318 removed outlier: 4.024A pdb=" N ILE a 255 " --> pdb=" O PHE a 251 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ARG a 258 " --> pdb=" O ALA a 254 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N GLU a 259 " --> pdb=" O ILE a 255 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N TYR a 264 " --> pdb=" O ASN a 260 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ILE a 265 " --> pdb=" O GLU a 261 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG a 266 " --> pdb=" O GLN a 262 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLN a 276 " --> pdb=" O THR a 272 " (cutoff:3.500A) Proline residue: a 277 - end of helix removed outlier: 3.582A pdb=" N ASN a 280 " --> pdb=" O GLN a 276 " (cutoff:3.500A) Proline residue: a 313 - end of helix Processing helix chain 'a' and resid 319 through 335 removed outlier: 4.163A pdb=" N ARG a 323 " --> pdb=" O PRO a 319 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLU a 324 " --> pdb=" O GLU a 320 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ARG a 325 " --> pdb=" O ILE a 321 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU a 326 " --> pdb=" O THR a 322 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LYS a 333 " --> pdb=" O GLU a 329 " (cutoff:3.500A) Processing helix chain 'c' and resid 2 through 20 Processing helix chain 'c' and resid 101 through 107 Processing helix chain 'c' and resid 111 through 133 removed outlier: 3.998A pdb=" N ALA c 115 " --> pdb=" O ASP c 111 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU c 118 " --> pdb=" O GLN c 114 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG c 126 " --> pdb=" O LYS c 122 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLY c 132 " --> pdb=" O ARG c 128 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ARG c 133 " --> pdb=" O SER c 129 " (cutoff:3.500A) Processing helix chain 'c' and resid 135 through 142 Processing helix chain 'c' and resid 143 through 153 Processing helix chain 'c' and resid 216 through 288 removed outlier: 3.939A pdb=" N THR c 252 " --> pdb=" O LYS c 248 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP c 254 " --> pdb=" O ARG c 250 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA c 264 " --> pdb=" O THR c 260 " (cutoff:3.500A) Processing helix chain 'c' and resid 290 through 307 removed outlier: 3.909A pdb=" N TYR c 294 " --> pdb=" O ASP c 290 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N PHE c 307 " --> pdb=" O TYR c 303 " (cutoff:3.500A) Processing helix chain 'e' and resid 2 through 20 Processing helix chain 'e' and resid 99 through 104 removed outlier: 3.595A pdb=" N TYR e 103 " --> pdb=" O ASP e 99 " (cutoff:3.500A) Processing helix chain 'e' and resid 111 through 132 removed outlier: 3.911A pdb=" N LEU e 118 " --> pdb=" O GLN e 114 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU e 119 " --> pdb=" O ALA e 115 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LYS e 122 " --> pdb=" O LEU e 118 " (cutoff:3.500A) Processing helix chain 'e' and resid 135 through 141 Processing helix chain 'e' and resid 147 through 157 removed outlier: 3.632A pdb=" N ASN e 156 " --> pdb=" O ARG e 152 " (cutoff:3.500A) Processing helix chain 'e' and resid 198 through 201 removed outlier: 3.947A pdb=" N LEU e 201 " --> pdb=" O MET e 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 198 through 201' Processing helix chain 'e' and resid 216 through 288 removed outlier: 4.483A pdb=" N GLN e 241 " --> pdb=" O ARG e 237 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N GLY e 242 " --> pdb=" O HIS e 238 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLN e 243 " --> pdb=" O ARG e 239 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASP e 254 " --> pdb=" O ARG e 250 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLU e 256 " --> pdb=" O THR e 252 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ASP e 276 " --> pdb=" O ARG e 272 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N LYS e 281 " --> pdb=" O ALA e 277 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU e 282 " --> pdb=" O GLU e 278 " (cutoff:3.500A) Processing helix chain 'e' and resid 290 through 307 removed outlier: 3.523A pdb=" N TYR e 294 " --> pdb=" O ASP e 290 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N GLU e 304 " --> pdb=" O LEU e 300 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASN e 305 " --> pdb=" O ARG e 301 " (cutoff:3.500A) Processing helix chain 'g' and resid 33 through 43 Processing helix chain 'g' and resid 76 through 84 removed outlier: 3.886A pdb=" N LYS g 84 " --> pdb=" O ASN g 80 " (cutoff:3.500A) Processing helix chain 'g' and resid 97 through 106 removed outlier: 3.683A pdb=" N SER g 101 " --> pdb=" O SER g 97 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 96 Processing helix chain 'i' and resid 169 through 175 removed outlier: 3.528A pdb=" N TYR i 173 " --> pdb=" O ASN i 169 " (cutoff:3.500A) Processing helix chain 'i' and resid 179 through 198 removed outlier: 3.840A pdb=" N SER i 183 " --> pdb=" O SER i 179 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU i 184 " --> pdb=" O PRO i 180 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP i 189 " --> pdb=" O ARG i 185 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N SER i 190 " --> pdb=" O GLN i 186 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LYS i 198 " --> pdb=" O GLY i 194 " (cutoff:3.500A) Processing helix chain 'i' and resid 200 through 206 Processing helix chain 'i' and resid 208 through 224 removed outlier: 3.688A pdb=" N GLN i 217 " --> pdb=" O ARG i 213 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ARG i 218 " --> pdb=" O SER i 214 " (cutoff:3.500A) Processing helix chain 'i' and resid 256 through 315 removed outlier: 3.987A pdb=" N ASN i 260 " --> pdb=" O ALA i 256 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N THR i 272 " --> pdb=" O ALA i 268 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASN i 273 " --> pdb=" O GLU i 269 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU i 274 " --> pdb=" O ALA i 270 " (cutoff:3.500A) Proline residue: i 277 - end of helix removed outlier: 3.696A pdb=" N LYS i 294 " --> pdb=" O ALA i 290 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ALA i 295 " --> pdb=" O ARG i 291 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LYS i 310 " --> pdb=" O ALA i 306 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU i 311 " --> pdb=" O ARG i 307 " (cutoff:3.500A) Proline residue: i 313 - end of helix Processing helix chain 'i' and resid 321 through 337 removed outlier: 3.770A pdb=" N ASN i 337 " --> pdb=" O LYS i 333 " (cutoff:3.500A) Processing helix chain 'k' and resid 79 through 97 removed outlier: 3.516A pdb=" N PHE k 97 " --> pdb=" O ALA k 93 " (cutoff:3.500A) Processing helix chain 'k' and resid 169 through 177 removed outlier: 4.487A pdb=" N VAL k 177 " --> pdb=" O TYR k 173 " (cutoff:3.500A) Processing helix chain 'k' and resid 179 through 197 removed outlier: 3.615A pdb=" N LEU k 184 " --> pdb=" O PRO k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 200 through 225 removed outlier: 3.719A pdb=" N ILE k 204 " --> pdb=" O THR k 200 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N ARG k 209 " --> pdb=" O LEU k 205 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N THR k 210 " --> pdb=" O THR k 206 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N VAL k 211 " --> pdb=" O GLU k 207 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N ARG k 213 " --> pdb=" O ARG k 209 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N SER k 214 " --> pdb=" O THR k 210 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ARG k 225 " --> pdb=" O GLU k 221 " (cutoff:3.500A) Processing helix chain 'k' and resid 226 through 228 No H-bonds generated for 'chain 'k' and resid 226 through 228' Processing helix chain 'k' and resid 249 through 318 removed outlier: 4.016A pdb=" N ASP k 253 " --> pdb=" O ALA k 249 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ARG k 258 " --> pdb=" O ALA k 254 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLU k 259 " --> pdb=" O ILE k 255 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLN k 262 " --> pdb=" O ARG k 258 " (cutoff:3.500A) Proline residue: k 277 - end of helix removed outlier: 3.898A pdb=" N GLN k 284 " --> pdb=" O ASN k 280 " (cutoff:3.500A) Proline residue: k 313 - end of helix Processing helix chain 'k' and resid 318 through 335 removed outlier: 3.859A pdb=" N THR k 322 " --> pdb=" O ALA k 318 " (cutoff:3.500A) Processing helix chain 'm' and resid 33 through 42 Processing helix chain 'm' and resid 76 through 84 removed outlier: 3.856A pdb=" N LYS m 84 " --> pdb=" O ASN m 80 " (cutoff:3.500A) Processing helix chain 'm' and resid 97 through 107 removed outlier: 3.535A pdb=" N SER m 101 " --> pdb=" O SER m 97 " (cutoff:3.500A) Processing helix chain 'o' and resid 33 through 42 Processing helix chain 'o' and resid 76 through 84 removed outlier: 3.744A pdb=" N LYS o 84 " --> pdb=" O ASN o 80 " (cutoff:3.500A) Processing helix chain 'o' and resid 98 through 107 Processing helix chain 'q' and resid 34 through 43 removed outlier: 3.858A pdb=" N ASN q 43 " --> pdb=" O GLN q 39 " (cutoff:3.500A) Processing helix chain 'q' and resid 75 through 84 removed outlier: 4.144A pdb=" N ASP q 79 " --> pdb=" O PRO q 75 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS q 84 " --> pdb=" O ASN q 80 " (cutoff:3.500A) Processing helix chain 'q' and resid 97 through 107 Processing helix chain 's' and resid 33 through 44 Processing helix chain 's' and resid 76 through 84 removed outlier: 3.834A pdb=" N LYS s 84 " --> pdb=" O ASN s 80 " (cutoff:3.500A) Processing helix chain 's' and resid 97 through 107 removed outlier: 3.557A pdb=" N PHE s 107 " --> pdb=" O PHE s 103 " (cutoff:3.500A) Processing helix chain 'u' and resid 33 through 43 Processing helix chain 'u' and resid 76 through 84 Processing helix chain 'u' and resid 98 through 107 Processing helix chain 'Z' and resid 2 through 20 Processing helix chain 'Z' and resid 99 through 108 removed outlier: 3.530A pdb=" N GLY Z 108 " --> pdb=" O TYR Z 104 " (cutoff:3.500A) Processing helix chain 'Z' and resid 111 through 132 removed outlier: 4.452A pdb=" N ALA Z 115 " --> pdb=" O ASP Z 111 " (cutoff:3.500A) Processing helix chain 'Z' and resid 135 through 142 removed outlier: 3.792A pdb=" N VAL Z 140 " --> pdb=" O VAL Z 136 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASP Z 142 " --> pdb=" O ASP Z 138 " (cutoff:3.500A) Processing helix chain 'Z' and resid 143 through 157 removed outlier: 4.198A pdb=" N LEU Z 149 " --> pdb=" O GLY Z 145 " (cutoff:3.500A) Processing helix chain 'Z' and resid 216 through 288 removed outlier: 3.970A pdb=" N GLU Z 245 " --> pdb=" O GLN Z 241 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ARG Z 250 " --> pdb=" O ALA Z 246 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ALA Z 251 " --> pdb=" O GLU Z 247 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N THR Z 252 " --> pdb=" O LYS Z 248 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ALA Z 253 " --> pdb=" O LEU Z 249 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N SER Z 288 " --> pdb=" O ALA Z 284 " (cutoff:3.500A) Processing helix chain 'Z' and resid 290 through 297 Processing helix chain 'Z' and resid 299 through 307 Processing helix chain 'b' and resid 79 through 96 Processing helix chain 'b' and resid 169 through 175 Processing helix chain 'b' and resid 179 through 198 removed outlier: 3.542A pdb=" N SER b 183 " --> pdb=" O SER b 179 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N SER b 190 " --> pdb=" O GLN b 186 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N LYS b 198 " --> pdb=" O GLY b 194 " (cutoff:3.500A) Processing helix chain 'b' and resid 200 through 207 Processing helix chain 'b' and resid 210 through 225 removed outlier: 4.161A pdb=" N SER b 214 " --> pdb=" O THR b 210 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASP b 215 " --> pdb=" O VAL b 211 " (cutoff:3.500A) Processing helix chain 'b' and resid 245 through 249 removed outlier: 4.117A pdb=" N ALA b 249 " --> pdb=" O GLU b 246 " (cutoff:3.500A) Processing helix chain 'b' and resid 251 through 318 removed outlier: 4.474A pdb=" N ARG b 258 " --> pdb=" O ALA b 254 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU b 259 " --> pdb=" O ILE b 255 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N TYR b 264 " --> pdb=" O ASN b 260 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ILE b 265 " --> pdb=" O GLU b 261 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG b 266 " --> pdb=" O GLN b 262 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N GLN b 276 " --> pdb=" O THR b 272 " (cutoff:3.500A) Proline residue: b 277 - end of helix removed outlier: 3.592A pdb=" N ASN b 280 " --> pdb=" O GLN b 276 " (cutoff:3.500A) Proline residue: b 313 - end of helix Processing helix chain 'b' and resid 320 through 335 removed outlier: 4.109A pdb=" N GLU b 324 " --> pdb=" O GLU b 320 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LEU b 326 " --> pdb=" O THR b 322 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS b 333 " --> pdb=" O GLU b 329 " (cutoff:3.500A) Processing helix chain 'd' and resid 2 through 20 Processing helix chain 'd' and resid 101 through 107 removed outlier: 3.602A pdb=" N LEU d 105 " --> pdb=" O SER d 101 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 133 removed outlier: 4.085A pdb=" N ALA d 115 " --> pdb=" O ASP d 111 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG d 126 " --> pdb=" O LYS d 122 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLY d 132 " --> pdb=" O ARG d 128 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ARG d 133 " --> pdb=" O SER d 129 " (cutoff:3.500A) Processing helix chain 'd' and resid 135 through 142 Processing helix chain 'd' and resid 143 through 153 Processing helix chain 'd' and resid 216 through 288 removed outlier: 3.930A pdb=" N THR d 252 " --> pdb=" O LYS d 248 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASP d 254 " --> pdb=" O ARG d 250 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA d 264 " --> pdb=" O THR d 260 " (cutoff:3.500A) Processing helix chain 'd' and resid 290 through 307 removed outlier: 3.771A pdb=" N TYR d 294 " --> pdb=" O ASP d 290 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N PHE d 307 " --> pdb=" O TYR d 303 " (cutoff:3.500A) Processing helix chain 'f' and resid 2 through 19 Processing helix chain 'f' and resid 99 through 104 removed outlier: 3.615A pdb=" N TYR f 103 " --> pdb=" O ASP f 99 " (cutoff:3.500A) Processing helix chain 'f' and resid 111 through 132 removed outlier: 4.226A pdb=" N LEU f 118 " --> pdb=" O GLN f 114 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU f 119 " --> pdb=" O ALA f 115 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LYS f 122 " --> pdb=" O LEU f 118 " (cutoff:3.500A) Processing helix chain 'f' and resid 135 through 140 Processing helix chain 'f' and resid 147 through 157 removed outlier: 3.586A pdb=" N ASN f 156 " --> pdb=" O ARG f 152 " (cutoff:3.500A) Processing helix chain 'f' and resid 198 through 201 removed outlier: 4.098A pdb=" N LEU f 201 " --> pdb=" O MET f 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 198 through 201' Processing helix chain 'f' and resid 216 through 288 removed outlier: 4.235A pdb=" N GLN f 241 " --> pdb=" O ARG f 237 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N GLY f 242 " --> pdb=" O HIS f 238 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLN f 243 " --> pdb=" O ARG f 239 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP f 254 " --> pdb=" O ARG f 250 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N GLU f 256 " --> pdb=" O THR f 252 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP f 276 " --> pdb=" O ARG f 272 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LYS f 281 " --> pdb=" O ALA f 277 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LEU f 282 " --> pdb=" O GLU f 278 " (cutoff:3.500A) Processing helix chain 'f' and resid 290 through 307 removed outlier: 3.507A pdb=" N TYR f 294 " --> pdb=" O ASP f 290 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N GLU f 304 " --> pdb=" O LEU f 300 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASN f 305 " --> pdb=" O ARG f 301 " (cutoff:3.500A) Processing helix chain 'h' and resid 33 through 42 Processing helix chain 'h' and resid 76 through 83 Processing helix chain 'h' and resid 97 through 107 Processing helix chain 'j' and resid 79 through 96 Processing helix chain 'j' and resid 169 through 175 Processing helix chain 'j' and resid 179 through 198 removed outlier: 3.889A pdb=" N SER j 183 " --> pdb=" O SER j 179 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU j 184 " --> pdb=" O PRO j 180 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASP j 189 " --> pdb=" O ARG j 185 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N SER j 190 " --> pdb=" O GLN j 186 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LYS j 198 " --> pdb=" O GLY j 194 " (cutoff:3.500A) Processing helix chain 'j' and resid 200 through 206 Processing helix chain 'j' and resid 208 through 225 removed outlier: 3.666A pdb=" N GLN j 217 " --> pdb=" O ARG j 213 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ARG j 218 " --> pdb=" O SER j 214 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ARG j 225 " --> pdb=" O GLU j 221 " (cutoff:3.500A) Processing helix chain 'j' and resid 257 through 315 removed outlier: 3.859A pdb=" N THR j 272 " --> pdb=" O ALA j 268 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ASN j 273 " --> pdb=" O GLU j 269 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU j 274 " --> pdb=" O ALA j 270 " (cutoff:3.500A) Proline residue: j 277 - end of helix removed outlier: 3.744A pdb=" N LYS j 294 " --> pdb=" O ALA j 290 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA j 295 " --> pdb=" O ARG j 291 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS j 310 " --> pdb=" O ALA j 306 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU j 311 " --> pdb=" O ARG j 307 " (cutoff:3.500A) Proline residue: j 313 - end of helix Processing helix chain 'j' and resid 321 through 337 removed outlier: 3.659A pdb=" N ASN j 337 " --> pdb=" O LYS j 333 " (cutoff:3.500A) Processing helix chain 'l' and resid 79 through 97 Processing helix chain 'l' and resid 169 through 177 removed outlier: 4.448A pdb=" N VAL l 177 " --> pdb=" O TYR l 173 " (cutoff:3.500A) Processing helix chain 'l' and resid 179 through 198 removed outlier: 3.502A pdb=" N SER l 183 " --> pdb=" O SER l 179 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU l 184 " --> pdb=" O PRO l 180 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N LYS l 198 " --> pdb=" O GLY l 194 " (cutoff:3.500A) Processing helix chain 'l' and resid 200 through 225 removed outlier: 3.653A pdb=" N ILE l 204 " --> pdb=" O THR l 200 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N ARG l 209 " --> pdb=" O LEU l 205 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N THR l 210 " --> pdb=" O THR l 206 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N VAL l 211 " --> pdb=" O GLU l 207 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N ARG l 213 " --> pdb=" O ARG l 209 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N SER l 214 " --> pdb=" O THR l 210 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG l 225 " --> pdb=" O GLU l 221 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 228 No H-bonds generated for 'chain 'l' and resid 226 through 228' Processing helix chain 'l' and resid 249 through 318 removed outlier: 3.920A pdb=" N ASP l 253 " --> pdb=" O ALA l 249 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N ARG l 258 " --> pdb=" O ALA l 254 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N GLU l 259 " --> pdb=" O ILE l 255 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLN l 262 " --> pdb=" O ARG l 258 " (cutoff:3.500A) Proline residue: l 277 - end of helix removed outlier: 3.745A pdb=" N GLN l 284 " --> pdb=" O ASN l 280 " (cutoff:3.500A) Proline residue: l 313 - end of helix Processing helix chain 'l' and resid 318 through 335 removed outlier: 3.841A pdb=" N THR l 322 " --> pdb=" O ALA l 318 " (cutoff:3.500A) Processing helix chain 'n' and resid 33 through 42 Processing helix chain 'n' and resid 76 through 84 removed outlier: 3.944A pdb=" N LYS n 84 " --> pdb=" O ASN n 80 " (cutoff:3.500A) Processing helix chain 'n' and resid 97 through 107 removed outlier: 3.682A pdb=" N SER n 101 " --> pdb=" O SER n 97 " (cutoff:3.500A) Processing helix chain 'p' and resid 33 through 42 Processing helix chain 'p' and resid 76 through 84 removed outlier: 3.743A pdb=" N LYS p 84 " --> pdb=" O ASN p 80 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 107 Processing helix chain 'r' and resid 33 through 43 Processing helix chain 'r' and resid 75 through 84 removed outlier: 4.323A pdb=" N ASP r 79 " --> pdb=" O PRO r 75 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS r 84 " --> pdb=" O ASN r 80 " (cutoff:3.500A) Processing helix chain 'r' and resid 97 through 107 Processing helix chain 't' and resid 33 through 44 Processing helix chain 't' and resid 76 through 84 removed outlier: 3.896A pdb=" N LYS t 84 " --> pdb=" O ASN t 80 " (cutoff:3.500A) Processing helix chain 't' and resid 97 through 107 removed outlier: 3.912A pdb=" N SER t 101 " --> pdb=" O SER t 97 " (cutoff:3.500A) Processing helix chain 'v' and resid 33 through 43 Processing helix chain 'v' and resid 76 through 84 Processing helix chain 'v' and resid 99 through 107 Processing helix chain 'M' and resid 2 through 18 Processing helix chain 'M' and resid 99 through 108 removed outlier: 3.525A pdb=" N GLY M 108 " --> pdb=" O TYR M 104 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 132 removed outlier: 4.465A pdb=" N ALA M 115 " --> pdb=" O ASP M 111 " (cutoff:3.500A) Processing helix chain 'M' and resid 135 through 142 removed outlier: 3.960A pdb=" N VAL M 140 " --> pdb=" O VAL M 136 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP M 142 " --> pdb=" O ASP M 138 " (cutoff:3.500A) Processing helix chain 'M' and resid 146 through 157 Processing helix chain 'M' and resid 216 through 249 removed outlier: 3.956A pdb=" N GLU M 245 " --> pdb=" O GLN M 241 " (cutoff:3.500A) Processing helix chain 'M' and resid 249 through 288 removed outlier: 4.233A pdb=" N ALA M 253 " --> pdb=" O LEU M 249 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER M 288 " --> pdb=" O ALA M 284 " (cutoff:3.500A) Processing helix chain 'M' and resid 290 through 297 Processing helix chain 'M' and resid 299 through 307 Processing helix chain 'N' and resid 79 through 97 Processing helix chain 'N' and resid 100 through 104 removed outlier: 3.953A pdb=" N ALA N 103 " --> pdb=" O ILE N 100 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLU N 104 " --> pdb=" O LYS N 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 100 through 104' Processing helix chain 'N' and resid 169 through 175 Processing helix chain 'N' and resid 179 through 198 removed outlier: 3.675A pdb=" N SER N 183 " --> pdb=" O SER N 179 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER N 190 " --> pdb=" O GLN N 186 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N LYS N 198 " --> pdb=" O GLY N 194 " (cutoff:3.500A) Processing helix chain 'N' and resid 200 through 207 Processing helix chain 'N' and resid 210 through 225 removed outlier: 4.164A pdb=" N SER N 214 " --> pdb=" O THR N 210 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ASP N 215 " --> pdb=" O VAL N 211 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ARG N 225 " --> pdb=" O GLU N 221 " (cutoff:3.500A) Processing helix chain 'N' and resid 245 through 249 removed outlier: 3.504A pdb=" N ALA N 249 " --> pdb=" O GLU N 246 " (cutoff:3.500A) Processing helix chain 'N' and resid 251 through 318 removed outlier: 3.826A pdb=" N ILE N 255 " --> pdb=" O PHE N 251 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ARG N 258 " --> pdb=" O ALA N 254 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N GLU N 259 " --> pdb=" O ILE N 255 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N TYR N 264 " --> pdb=" O ASN N 260 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ILE N 265 " --> pdb=" O GLU N 261 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG N 266 " --> pdb=" O GLN N 262 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLN N 276 " --> pdb=" O THR N 272 " (cutoff:3.500A) Proline residue: N 277 - end of helix removed outlier: 3.586A pdb=" N ASN N 280 " --> pdb=" O GLN N 276 " (cutoff:3.500A) Proline residue: N 313 - end of helix removed outlier: 3.909A pdb=" N ALA N 318 " --> pdb=" O GLU N 314 " (cutoff:3.500A) Processing helix chain 'N' and resid 318 through 335 removed outlier: 3.532A pdb=" N THR N 322 " --> pdb=" O ALA N 318 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU N 324 " --> pdb=" O GLU N 320 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ARG N 325 " --> pdb=" O ILE N 321 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU N 326 " --> pdb=" O THR N 322 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LYS N 333 " --> pdb=" O GLU N 329 " (cutoff:3.500A) Processing helix chain 'O' and resid 2 through 20 Processing helix chain 'O' and resid 101 through 107 Processing helix chain 'O' and resid 111 through 133 removed outlier: 4.108A pdb=" N ALA O 115 " --> pdb=" O ASP O 111 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU O 118 " --> pdb=" O GLN O 114 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG O 126 " --> pdb=" O LYS O 122 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLY O 132 " --> pdb=" O ARG O 128 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ARG O 133 " --> pdb=" O SER O 129 " (cutoff:3.500A) Processing helix chain 'O' and resid 135 through 142 Processing helix chain 'O' and resid 143 through 153 Processing helix chain 'O' and resid 216 through 288 removed outlier: 3.876A pdb=" N THR O 252 " --> pdb=" O LYS O 248 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP O 254 " --> pdb=" O ARG O 250 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA O 264 " --> pdb=" O THR O 260 " (cutoff:3.500A) Processing helix chain 'O' and resid 290 through 307 removed outlier: 3.821A pdb=" N TYR O 294 " --> pdb=" O ASP O 290 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N PHE O 307 " --> pdb=" O TYR O 303 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 20 removed outlier: 3.884A pdb=" N VAL P 20 " --> pdb=" O LEU P 16 " (cutoff:3.500A) Processing helix chain 'P' and resid 99 through 104 removed outlier: 3.611A pdb=" N TYR P 103 " --> pdb=" O ASP P 99 " (cutoff:3.500A) Processing helix chain 'P' and resid 111 through 132 removed outlier: 4.210A pdb=" N LEU P 118 " --> pdb=" O GLN P 114 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU P 119 " --> pdb=" O ALA P 115 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LYS P 122 " --> pdb=" O LEU P 118 " (cutoff:3.500A) Processing helix chain 'P' and resid 135 through 141 Processing helix chain 'P' and resid 147 through 157 Processing helix chain 'P' and resid 198 through 201 removed outlier: 4.019A pdb=" N LEU P 201 " --> pdb=" O MET P 198 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 198 through 201' Processing helix chain 'P' and resid 216 through 288 removed outlier: 4.216A pdb=" N GLN P 241 " --> pdb=" O ARG P 237 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N GLY P 242 " --> pdb=" O HIS P 238 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLN P 243 " --> pdb=" O ARG P 239 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP P 254 " --> pdb=" O ARG P 250 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLU P 256 " --> pdb=" O THR P 252 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP P 276 " --> pdb=" O ARG P 272 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LYS P 281 " --> pdb=" O ALA P 277 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU P 282 " --> pdb=" O GLU P 278 " (cutoff:3.500A) Processing helix chain 'P' and resid 290 through 307 removed outlier: 3.527A pdb=" N TYR P 294 " --> pdb=" O ASP P 290 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLU P 304 " --> pdb=" O LEU P 300 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASN P 305 " --> pdb=" O ARG P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 323 through 327 removed outlier: 3.986A pdb=" N LYS P 327 " --> pdb=" O ARG P 324 " (cutoff:3.500A) Processing helix chain 'Q' and resid 33 through 43 Processing helix chain 'Q' and resid 76 through 83 Processing helix chain 'Q' and resid 97 through 107 Processing helix chain 'R' and resid 79 through 96 Processing helix chain 'R' and resid 169 through 175 removed outlier: 3.516A pdb=" N TYR R 173 " --> pdb=" O ASN R 169 " (cutoff:3.500A) Processing helix chain 'R' and resid 179 through 198 removed outlier: 3.773A pdb=" N SER R 183 " --> pdb=" O SER R 179 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU R 184 " --> pdb=" O PRO R 180 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ASP R 189 " --> pdb=" O ARG R 185 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N SER R 190 " --> pdb=" O GLN R 186 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N LYS R 198 " --> pdb=" O GLY R 194 " (cutoff:3.500A) Processing helix chain 'R' and resid 200 through 206 Processing helix chain 'R' and resid 208 through 224 removed outlier: 3.687A pdb=" N GLN R 217 " --> pdb=" O ARG R 213 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ARG R 218 " --> pdb=" O SER R 214 " (cutoff:3.500A) Processing helix chain 'R' and resid 250 through 256 removed outlier: 3.983A pdb=" N ALA R 254 " --> pdb=" O ALA R 250 " (cutoff:3.500A) Processing helix chain 'R' and resid 257 through 312 removed outlier: 3.885A pdb=" N THR R 272 " --> pdb=" O ALA R 268 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ASN R 273 " --> pdb=" O GLU R 269 " (cutoff:3.500A) Proline residue: R 277 - end of helix removed outlier: 3.715A pdb=" N LYS R 294 " --> pdb=" O ALA R 290 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA R 295 " --> pdb=" O ARG R 291 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS R 310 " --> pdb=" O ALA R 306 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU R 311 " --> pdb=" O ARG R 307 " (cutoff:3.500A) Processing helix chain 'R' and resid 318 through 337 removed outlier: 4.367A pdb=" N THR R 322 " --> pdb=" O ALA R 318 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ARG R 323 " --> pdb=" O PRO R 319 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N GLU R 324 " --> pdb=" O GLU R 320 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN R 337 " --> pdb=" O LYS R 333 " (cutoff:3.500A) Processing helix chain 'S' and resid 79 through 97 Processing helix chain 'S' and resid 169 through 177 removed outlier: 4.451A pdb=" N VAL S 177 " --> pdb=" O TYR S 173 " (cutoff:3.500A) Processing helix chain 'S' and resid 179 through 197 removed outlier: 3.570A pdb=" N SER S 183 " --> pdb=" O SER S 179 " (cutoff:3.500A) Processing helix chain 'S' and resid 200 through 225 removed outlier: 3.644A pdb=" N ILE S 204 " --> pdb=" O THR S 200 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N ARG S 209 " --> pdb=" O LEU S 205 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N THR S 210 " --> pdb=" O THR S 206 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N VAL S 211 " --> pdb=" O GLU S 207 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ARG S 213 " --> pdb=" O ARG S 209 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N SER S 214 " --> pdb=" O THR S 210 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ARG S 225 " --> pdb=" O GLU S 221 " (cutoff:3.500A) Processing helix chain 'S' and resid 226 through 228 No H-bonds generated for 'chain 'S' and resid 226 through 228' Processing helix chain 'S' and resid 249 through 318 removed outlier: 3.994A pdb=" N ASP S 253 " --> pdb=" O ALA S 249 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ARG S 258 " --> pdb=" O ALA S 254 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLU S 259 " --> pdb=" O ILE S 255 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLN S 262 " --> pdb=" O ARG S 258 " (cutoff:3.500A) Proline residue: S 277 - end of helix removed outlier: 3.951A pdb=" N GLN S 284 " --> pdb=" O ASN S 280 " (cutoff:3.500A) Proline residue: S 313 - end of helix Processing helix chain 'S' and resid 318 through 335 removed outlier: 3.849A pdb=" N THR S 322 " --> pdb=" O ALA S 318 " (cutoff:3.500A) Processing helix chain 'T' and resid 33 through 42 Processing helix chain 'T' and resid 76 through 84 removed outlier: 3.801A pdb=" N LYS T 84 " --> pdb=" O ASN T 80 " (cutoff:3.500A) Processing helix chain 'T' and resid 97 through 107 removed outlier: 3.537A pdb=" N SER T 101 " --> pdb=" O SER T 97 " (cutoff:3.500A) Processing helix chain 'U' and resid 33 through 42 Processing helix chain 'U' and resid 76 through 85 removed outlier: 3.741A pdb=" N LYS U 84 " --> pdb=" O ASN U 80 " (cutoff:3.500A) Processing helix chain 'U' and resid 98 through 107 removed outlier: 3.677A pdb=" N PHE U 107 " --> pdb=" O PHE U 103 " (cutoff:3.500A) Processing helix chain 'V' and resid 33 through 43 Processing helix chain 'V' and resid 76 through 84 removed outlier: 3.738A pdb=" N LYS V 84 " --> pdb=" O ASN V 80 " (cutoff:3.500A) Processing helix chain 'V' and resid 97 through 107 Processing helix chain 'W' and resid 33 through 44 Processing helix chain 'W' and resid 76 through 84 removed outlier: 3.927A pdb=" N LYS W 84 " --> pdb=" O ASN W 80 " (cutoff:3.500A) Processing helix chain 'W' and resid 97 through 107 Processing helix chain 'X' and resid 33 through 43 Processing helix chain 'X' and resid 76 through 84 Processing helix chain 'X' and resid 99 through 106 removed outlier: 3.976A pdb=" N PHE X 103 " --> pdb=" O LEU X 99 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 70 through 73 removed outlier: 3.600A pdb=" N ILE A 93 " --> pdb=" O MET A 72 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL A 89 " --> pdb=" O ASP A 77 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP A 77 " --> pdb=" O VAL A 89 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 70 through 73 removed outlier: 3.600A pdb=" N ILE A 93 " --> pdb=" O MET A 72 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N ILE A 88 " --> pdb=" O GLN A 212 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N GLN A 212 " --> pdb=" O ILE A 88 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N ASP A 90 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ILE A 210 " --> pdb=" O ASP A 90 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N TYR A 92 " --> pdb=" O VAL A 208 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N VAL A 208 " --> pdb=" O TYR A 92 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N LYS A 94 " --> pdb=" O VAL A 206 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 339 through 340 removed outlier: 3.616A pdb=" N VAL A 313 " --> pdb=" O LYS F 340 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N MET C 314 " --> pdb=" O VAL F 341 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N VAL F 343 " --> pdb=" O MET C 314 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N MET C 316 " --> pdb=" O VAL F 343 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N MET D 316 " --> pdb=" O VAL G 341 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 113 through 118 removed outlier: 5.088A pdb=" N PHE B 114 " --> pdb=" O ARG B 110 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ARG B 110 " --> pdb=" O PHE B 114 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N HIS B 116 " --> pdb=" O VAL B 108 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N VAL B 108 " --> pdb=" O HIS B 116 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 141 through 150 removed outlier: 3.844A pdb=" N ARG B 141 " --> pdb=" O TYR B 165 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR B 165 " --> pdb=" O ARG B 141 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU B 143 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA B 145 " --> pdb=" O MET B 161 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL B 159 " --> pdb=" O GLY B 147 " (cutoff:3.500A) removed outlier: 8.713A pdb=" N ARG B 158 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 8.553A pdb=" N ALA B 240 " --> pdb=" O ARG B 158 " (cutoff:3.500A) removed outlier: 8.090A pdb=" N GLU B 160 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N PHE B 238 " --> pdb=" O GLU B 160 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ASN B 162 " --> pdb=" O VAL B 236 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL B 236 " --> pdb=" O ASN B 162 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N GLN B 164 " --> pdb=" O LEU B 234 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 27 through 32 Processing sheet with id=AA7, first strand: chain 'C' and resid 70 through 73 removed outlier: 6.852A pdb=" N TYR C 92 " --> pdb=" O VAL C 208 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N VAL C 208 " --> pdb=" O TYR C 92 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N LYS C 94 " --> pdb=" O VAL C 206 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 77 through 78 removed outlier: 3.782A pdb=" N ASP C 77 " --> pdb=" O VAL C 89 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N VAL C 89 " --> pdb=" O ASP C 77 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'D' and resid 72 through 77 removed outlier: 4.068A pdb=" N SER D 91 " --> pdb=" O ASN D 74 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N ALA D 76 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N VAL D 89 " --> pdb=" O ALA D 76 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ILE D 88 " --> pdb=" O GLN D 212 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N GLN D 212 " --> pdb=" O ILE D 88 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N ASP D 90 " --> pdb=" O ILE D 210 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N ILE D 210 " --> pdb=" O ASP D 90 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N TYR D 92 " --> pdb=" O VAL D 208 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N VAL D 208 " --> pdb=" O TYR D 92 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N LYS D 94 " --> pdb=" O VAL D 206 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 65 through 69 removed outlier: 7.209A pdb=" N GLU E 55 " --> pdb=" O ILE E 51 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ILE E 51 " --> pdb=" O GLU E 55 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ASN E 57 " --> pdb=" O ALA E 49 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N ALA E 49 " --> pdb=" O ASN E 57 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N THR E 59 " --> pdb=" O ARG E 47 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG E 47 " --> pdb=" O LYS E 87 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N VAL E 89 " --> pdb=" O ARG E 47 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N ALA E 49 " --> pdb=" O VAL E 89 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 97 through 98 removed outlier: 4.132A pdb=" N ASN F 123 " --> pdb=" O TYR F 98 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 113 through 118 removed outlier: 3.816A pdb=" N SER F 115 " --> pdb=" O VAL F 108 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N VAL F 108 " --> pdb=" O SER F 115 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N LEU F 117 " --> pdb=" O GLY F 106 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N GLY F 106 " --> pdb=" O LEU F 117 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 142 through 150 removed outlier: 3.665A pdb=" N GLY F 147 " --> pdb=" O VAL F 159 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL F 159 " --> pdb=" O GLY F 147 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ASN F 162 " --> pdb=" O VAL F 236 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N VAL F 236 " --> pdb=" O ASN F 162 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N GLN F 164 " --> pdb=" O LEU F 234 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'G' and resid 99 through 100 Processing sheet with id=AB6, first strand: chain 'G' and resid 117 through 118 removed outlier: 3.500A pdb=" N GLY G 106 " --> pdb=" O VAL G 118 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N VAL G 107 " --> pdb=" O LYS G 133 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'G' and resid 143 through 150 removed outlier: 3.552A pdb=" N LEU G 143 " --> pdb=" O VAL G 163 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL G 163 " --> pdb=" O LEU G 143 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY G 147 " --> pdb=" O VAL G 159 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.790A pdb=" N GLU H 55 " --> pdb=" O ILE H 51 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N ILE H 51 " --> pdb=" O GLU H 55 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N ASN H 57 " --> pdb=" O ALA H 49 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ALA H 49 " --> pdb=" O ASN H 57 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N THR H 59 " --> pdb=" O ARG H 47 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N ARG H 47 " --> pdb=" O LYS H 87 " (cutoff:3.500A) removed outlier: 7.778A pdb=" N VAL H 89 " --> pdb=" O ARG H 47 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N ALA H 49 " --> pdb=" O VAL H 89 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 65 through 69 Processing sheet with id=AC1, first strand: chain 'J' and resid 67 through 69 removed outlier: 3.647A pdb=" N ILE J 56 " --> pdb=" O THR J 68 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N ARG J 50 " --> pdb=" O ASN J 57 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR J 59 " --> pdb=" O GLU J 48 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N LYS J 87 " --> pdb=" O ARG J 47 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'K' and resid 65 through 69 removed outlier: 3.854A pdb=" N TYR K 66 " --> pdb=" O VAL K 58 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR K 68 " --> pdb=" O ILE K 56 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASN K 52 " --> pdb=" O GLU K 55 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N ARG K 47 " --> pdb=" O LYS K 87 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL K 89 " --> pdb=" O ARG K 47 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N ALA K 49 " --> pdb=" O VAL K 89 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'L' and resid 64 through 69 removed outlier: 3.835A pdb=" N ASN L 57 " --> pdb=" O ARG L 50 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'Y' and resid 27 through 29 Processing sheet with id=AC5, first strand: chain 'Y' and resid 70 through 73 removed outlier: 3.643A pdb=" N ILE Y 93 " --> pdb=" O MET Y 72 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N VAL Y 89 " --> pdb=" O ASP Y 77 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP Y 77 " --> pdb=" O VAL Y 89 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'Y' and resid 70 through 73 removed outlier: 3.643A pdb=" N ILE Y 93 " --> pdb=" O MET Y 72 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N ILE Y 88 " --> pdb=" O GLN Y 212 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N GLN Y 212 " --> pdb=" O ILE Y 88 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N ASP Y 90 " --> pdb=" O ILE Y 210 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ILE Y 210 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N TYR Y 92 " --> pdb=" O VAL Y 208 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N VAL Y 208 " --> pdb=" O TYR Y 92 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS Y 94 " --> pdb=" O VAL Y 206 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'a' and resid 339 through 340 removed outlier: 7.049A pdb=" N VAL Y 313 " --> pdb=" O LEU i 342 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N MET c 316 " --> pdb=" O VAL i 341 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N MET e 316 " --> pdb=" O VAL k 341 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'a' and resid 113 through 118 removed outlier: 5.339A pdb=" N PHE a 114 " --> pdb=" O ARG a 110 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N ARG a 110 " --> pdb=" O PHE a 114 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N HIS a 116 " --> pdb=" O VAL a 108 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N VAL a 108 " --> pdb=" O HIS a 116 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR a 109 " --> pdb=" O GLU a 131 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLU a 131 " --> pdb=" O THR a 109 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'a' and resid 141 through 150 removed outlier: 3.715A pdb=" N ARG a 141 " --> pdb=" O TYR a 165 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR a 165 " --> pdb=" O ARG a 141 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU a 143 " --> pdb=" O VAL a 163 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA a 145 " --> pdb=" O MET a 161 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL a 159 " --> pdb=" O GLY a 147 " (cutoff:3.500A) removed outlier: 8.729A pdb=" N ARG a 158 " --> pdb=" O ALA a 240 " (cutoff:3.500A) removed outlier: 8.570A pdb=" N ALA a 240 " --> pdb=" O ARG a 158 " (cutoff:3.500A) removed outlier: 8.116A pdb=" N GLU a 160 " --> pdb=" O PHE a 238 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N PHE a 238 " --> pdb=" O GLU a 160 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ASN a 162 " --> pdb=" O VAL a 236 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N VAL a 236 " --> pdb=" O ASN a 162 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N GLN a 164 " --> pdb=" O LEU a 234 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'c' and resid 27 through 32 Processing sheet with id=AD2, first strand: chain 'c' and resid 77 through 78 removed outlier: 3.793A pdb=" N ASP c 77 " --> pdb=" O VAL c 89 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N VAL c 89 " --> pdb=" O ASP c 77 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'c' and resid 91 through 97 removed outlier: 6.958A pdb=" N TYR c 92 " --> pdb=" O VAL c 208 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N VAL c 208 " --> pdb=" O TYR c 92 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N LYS c 94 " --> pdb=" O VAL c 206 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'e' and resid 72 through 77 removed outlier: 4.270A pdb=" N SER e 91 " --> pdb=" O ASN e 74 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N ALA e 76 " --> pdb=" O VAL e 89 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL e 89 " --> pdb=" O ALA e 76 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N ARG e 96 " --> pdb=" O VAL e 205 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N VAL e 205 " --> pdb=" O ARG e 96 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'g' and resid 55 through 60 removed outlier: 3.623A pdb=" N GLU g 55 " --> pdb=" O ASN g 52 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG g 50 " --> pdb=" O ASN g 57 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU g 48 " --> pdb=" O THR g 59 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ARG g 47 " --> pdb=" O LYS g 87 " (cutoff:3.500A) removed outlier: 8.199A pdb=" N VAL g 89 " --> pdb=" O ARG g 47 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N ALA g 49 " --> pdb=" O VAL g 89 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'i' and resid 97 through 98 removed outlier: 4.197A pdb=" N ASN i 123 " --> pdb=" O TYR i 98 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'i' and resid 113 through 118 removed outlier: 3.681A pdb=" N SER i 115 " --> pdb=" O VAL i 108 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL i 108 " --> pdb=" O SER i 115 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N LEU i 117 " --> pdb=" O GLY i 106 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLY i 106 " --> pdb=" O LEU i 117 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'i' and resid 142 through 147 removed outlier: 3.593A pdb=" N ALA i 145 " --> pdb=" O MET i 161 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY i 147 " --> pdb=" O VAL i 159 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL i 159 " --> pdb=" O GLY i 147 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N ASN i 162 " --> pdb=" O VAL i 236 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N VAL i 236 " --> pdb=" O ASN i 162 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N GLN i 164 " --> pdb=" O LEU i 234 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'i' and resid 150 through 151 removed outlier: 3.631A pdb=" N ASN i 155 " --> pdb=" O THR i 151 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'k' and resid 117 through 118 removed outlier: 4.228A pdb=" N GLY k 106 " --> pdb=" O VAL k 118 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ARG k 105 " --> pdb=" O VAL k 135 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N VAL k 135 " --> pdb=" O ARG k 105 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N VAL k 107 " --> pdb=" O LYS k 133 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'k' and resid 145 through 150 removed outlier: 3.511A pdb=" N MET k 161 " --> pdb=" O ALA k 145 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY k 147 " --> pdb=" O VAL k 159 " (cutoff:3.500A) removed outlier: 7.772A pdb=" N GLU k 160 " --> pdb=" O GLN k 239 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN k 239 " --> pdb=" O GLU k 160 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLN k 164 " --> pdb=" O ASP k 235 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASP k 235 " --> pdb=" O GLN k 164 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N ARG k 166 " --> pdb=" O LEU k 233 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N LEU k 233 " --> pdb=" O ARG k 166 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'm' and resid 64 through 68 removed outlier: 3.567A pdb=" N ASN m 57 " --> pdb=" O ARG m 50 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLU m 48 " --> pdb=" O THR m 59 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N ARG m 47 " --> pdb=" O LYS m 87 " (cutoff:3.500A) removed outlier: 7.703A pdb=" N VAL m 89 " --> pdb=" O ARG m 47 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N ALA m 49 " --> pdb=" O VAL m 89 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'o' and resid 65 through 69 removed outlier: 6.807A pdb=" N VAL o 89 " --> pdb=" O ARG o 47 " (cutoff:3.500A) removed outlier: 5.620A pdb=" N ALA o 49 " --> pdb=" O VAL o 89 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'q' and resid 67 through 69 removed outlier: 3.830A pdb=" N THR q 68 " --> pdb=" O ILE q 56 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASN q 52 " --> pdb=" O GLU q 55 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 's' and resid 65 through 69 removed outlier: 3.883A pdb=" N TYR s 66 " --> pdb=" O VAL s 58 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL s 58 " --> pdb=" O TYR s 66 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N THR s 68 " --> pdb=" O ILE s 56 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ARG s 47 " --> pdb=" O LYS s 87 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N VAL s 89 " --> pdb=" O ARG s 47 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA s 49 " --> pdb=" O VAL s 89 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'u' and resid 64 through 69 removed outlier: 7.704A pdb=" N GLU u 55 " --> pdb=" O ILE u 51 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N ILE u 51 " --> pdb=" O GLU u 55 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N ASN u 57 " --> pdb=" O ALA u 49 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N ALA u 49 " --> pdb=" O ASN u 57 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N THR u 59 " --> pdb=" O ARG u 47 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'Z' and resid 70 through 73 removed outlier: 3.515A pdb=" N ILE Z 93 " --> pdb=" O MET Z 72 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL Z 89 " --> pdb=" O ASP Z 77 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP Z 77 " --> pdb=" O VAL Z 89 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'Z' and resid 70 through 73 removed outlier: 3.515A pdb=" N ILE Z 93 " --> pdb=" O MET Z 72 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N ILE Z 88 " --> pdb=" O GLN Z 212 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N GLN Z 212 " --> pdb=" O ILE Z 88 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N ASP Z 90 " --> pdb=" O ILE Z 210 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N ILE Z 210 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N TYR Z 92 " --> pdb=" O VAL Z 208 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N VAL Z 208 " --> pdb=" O TYR Z 92 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LYS Z 94 " --> pdb=" O VAL Z 206 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'b' and resid 339 through 340 removed outlier: 3.640A pdb=" N VAL Z 313 " --> pdb=" O LYS j 340 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N MET d 314 " --> pdb=" O VAL j 341 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N VAL j 343 " --> pdb=" O MET d 314 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N MET d 316 " --> pdb=" O VAL j 343 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N MET f 316 " --> pdb=" O VAL l 341 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'b' and resid 113 through 118 removed outlier: 5.027A pdb=" N PHE b 114 " --> pdb=" O ARG b 110 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N ARG b 110 " --> pdb=" O PHE b 114 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N HIS b 116 " --> pdb=" O VAL b 108 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N VAL b 108 " --> pdb=" O HIS b 116 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'b' and resid 141 through 150 removed outlier: 3.869A pdb=" N ARG b 141 " --> pdb=" O TYR b 165 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR b 165 " --> pdb=" O ARG b 141 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU b 143 " --> pdb=" O VAL b 163 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ALA b 145 " --> pdb=" O MET b 161 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL b 159 " --> pdb=" O GLY b 147 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N ASN b 162 " --> pdb=" O VAL b 236 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N VAL b 236 " --> pdb=" O ASN b 162 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N GLN b 164 " --> pdb=" O LEU b 234 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'd' and resid 27 through 32 removed outlier: 3.521A pdb=" N THR d 61 " --> pdb=" O LEU d 32 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'd' and resid 70 through 73 removed outlier: 6.989A pdb=" N TYR d 92 " --> pdb=" O VAL d 208 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N VAL d 208 " --> pdb=" O TYR d 92 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LYS d 94 " --> pdb=" O VAL d 206 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'd' and resid 77 through 78 removed outlier: 3.781A pdb=" N ASP d 77 " --> pdb=" O VAL d 89 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL d 89 " --> pdb=" O ASP d 77 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF6 Processing sheet with id=AF7, first strand: chain 'f' and resid 72 through 80 removed outlier: 4.102A pdb=" N SER f 91 " --> pdb=" O ASN f 74 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N ALA f 76 " --> pdb=" O VAL f 89 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N VAL f 89 " --> pdb=" O ALA f 76 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N ARG f 78 " --> pdb=" O LEU f 87 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N LEU f 87 " --> pdb=" O ARG f 78 " (cutoff:3.500A) removed outlier: 7.869A pdb=" N ASP f 86 " --> pdb=" O ASN f 214 " (cutoff:3.500A) removed outlier: 7.744A pdb=" N ASN f 214 " --> pdb=" O ASP f 86 " (cutoff:3.500A) removed outlier: 7.021A pdb=" N ILE f 88 " --> pdb=" O GLN f 212 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N GLN f 212 " --> pdb=" O ILE f 88 " (cutoff:3.500A) removed outlier: 7.278A pdb=" N ASP f 90 " --> pdb=" O ILE f 210 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N ILE f 210 " --> pdb=" O ASP f 90 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR f 92 " --> pdb=" O VAL f 208 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N VAL f 208 " --> pdb=" O TYR f 92 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LYS f 94 " --> pdb=" O VAL f 206 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'h' and resid 65 through 69 removed outlier: 3.595A pdb=" N ILE h 56 " --> pdb=" O THR h 68 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR h 59 " --> pdb=" O GLU h 48 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU h 48 " --> pdb=" O THR h 59 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N ARG h 47 " --> pdb=" O LYS h 87 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N VAL h 89 " --> pdb=" O ARG h 47 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N ALA h 49 " --> pdb=" O VAL h 89 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'j' and resid 97 through 98 removed outlier: 4.013A pdb=" N ASN j 123 " --> pdb=" O TYR j 98 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'j' and resid 113 through 118 removed outlier: 3.843A pdb=" N SER j 115 " --> pdb=" O VAL j 108 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N VAL j 108 " --> pdb=" O SER j 115 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU j 117 " --> pdb=" O GLY j 106 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N GLY j 106 " --> pdb=" O LEU j 117 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'j' and resid 142 through 147 removed outlier: 3.822A pdb=" N GLY j 147 " --> pdb=" O VAL j 159 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL j 159 " --> pdb=" O GLY j 147 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ASN j 162 " --> pdb=" O VAL j 236 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N VAL j 236 " --> pdb=" O ASN j 162 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N GLN j 164 " --> pdb=" O LEU j 234 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'j' and resid 150 through 151 removed outlier: 3.758A pdb=" N ASN j 155 " --> pdb=" O THR j 151 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'l' and resid 107 through 110 Processing sheet with id=AG5, first strand: chain 'l' and resid 143 through 150 removed outlier: 3.562A pdb=" N LEU l 143 " --> pdb=" O VAL l 163 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N VAL l 163 " --> pdb=" O LEU l 143 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N MET l 161 " --> pdb=" O ALA l 145 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLY l 147 " --> pdb=" O VAL l 159 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N GLU l 160 " --> pdb=" O GLN l 239 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN l 239 " --> pdb=" O GLU l 160 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'n' and resid 65 through 69 removed outlier: 6.738A pdb=" N GLU n 55 " --> pdb=" O ILE n 51 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ILE n 51 " --> pdb=" O GLU n 55 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ASN n 57 " --> pdb=" O ALA n 49 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N ALA n 49 " --> pdb=" O ASN n 57 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N THR n 59 " --> pdb=" O ARG n 47 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ARG n 47 " --> pdb=" O LYS n 87 " (cutoff:3.500A) removed outlier: 7.422A pdb=" N VAL n 89 " --> pdb=" O ARG n 47 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N ALA n 49 " --> pdb=" O VAL n 89 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'p' and resid 65 through 69 removed outlier: 6.912A pdb=" N VAL p 89 " --> pdb=" O ARG p 47 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N ALA p 49 " --> pdb=" O VAL p 89 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'r' and resid 67 through 69 removed outlier: 3.780A pdb=" N THR r 68 " --> pdb=" O ILE r 56 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR r 59 " --> pdb=" O GLU r 48 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LYS r 87 " --> pdb=" O ARG r 47 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE r 51 " --> pdb=" O VAL r 89 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 't' and resid 67 through 69 removed outlier: 3.817A pdb=" N THR t 68 " --> pdb=" O ILE t 56 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'v' and resid 67 through 69 removed outlier: 3.511A pdb=" N ASN v 57 " --> pdb=" O ARG v 50 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'M' and resid 70 through 73 removed outlier: 3.621A pdb=" N VAL M 89 " --> pdb=" O ASP M 77 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASP M 77 " --> pdb=" O VAL M 89 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'M' and resid 70 through 73 removed outlier: 6.194A pdb=" N ILE M 88 " --> pdb=" O GLN M 212 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N GLN M 212 " --> pdb=" O ILE M 88 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N ASP M 90 " --> pdb=" O ILE M 210 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N ILE M 210 " --> pdb=" O ASP M 90 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N TYR M 92 " --> pdb=" O VAL M 208 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N VAL M 208 " --> pdb=" O TYR M 92 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N LYS M 94 " --> pdb=" O VAL M 206 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'N' and resid 339 through 340 removed outlier: 3.628A pdb=" N VAL M 313 " --> pdb=" O LYS R 340 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N MET O 316 " --> pdb=" O VAL R 341 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N MET P 316 " --> pdb=" O VAL S 341 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'N' and resid 113 through 118 removed outlier: 3.622A pdb=" N VAL N 108 " --> pdb=" O SER N 115 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LEU N 117 " --> pdb=" O GLY N 106 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N GLY N 106 " --> pdb=" O LEU N 117 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'N' and resid 141 through 150 removed outlier: 3.871A pdb=" N ARG N 141 " --> pdb=" O TYR N 165 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N TYR N 165 " --> pdb=" O ARG N 141 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA N 145 " --> pdb=" O MET N 161 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N VAL N 159 " --> pdb=" O GLY N 147 " (cutoff:3.500A) removed outlier: 8.755A pdb=" N ARG N 158 " --> pdb=" O ALA N 240 " (cutoff:3.500A) removed outlier: 8.578A pdb=" N ALA N 240 " --> pdb=" O ARG N 158 " (cutoff:3.500A) removed outlier: 8.014A pdb=" N GLU N 160 " --> pdb=" O PHE N 238 " (cutoff:3.500A) removed outlier: 5.768A pdb=" N PHE N 238 " --> pdb=" O GLU N 160 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ASN N 162 " --> pdb=" O VAL N 236 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N VAL N 236 " --> pdb=" O ASN N 162 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N GLN N 164 " --> pdb=" O LEU N 234 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'O' and resid 27 through 31 Processing sheet with id=AH8, first strand: chain 'O' and resid 70 through 73 removed outlier: 6.934A pdb=" N TYR O 92 " --> pdb=" O VAL O 208 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N VAL O 208 " --> pdb=" O TYR O 92 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N LYS O 94 " --> pdb=" O VAL O 206 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'O' and resid 77 through 78 removed outlier: 3.759A pdb=" N ASP O 77 " --> pdb=" O VAL O 89 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N VAL O 89 " --> pdb=" O ASP O 77 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH9 Processing sheet with id=AI1, first strand: chain 'P' and resid 72 through 80 removed outlier: 4.131A pdb=" N SER P 91 " --> pdb=" O ASN P 74 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N ALA P 76 " --> pdb=" O VAL P 89 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N VAL P 89 " --> pdb=" O ALA P 76 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N ARG P 78 " --> pdb=" O LEU P 87 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N LEU P 87 " --> pdb=" O ARG P 78 " (cutoff:3.500A) removed outlier: 7.869A pdb=" N ASP P 86 " --> pdb=" O ASN P 214 " (cutoff:3.500A) removed outlier: 7.738A pdb=" N ASN P 214 " --> pdb=" O ASP P 86 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N ILE P 88 " --> pdb=" O GLN P 212 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N GLN P 212 " --> pdb=" O ILE P 88 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N ASP P 90 " --> pdb=" O ILE P 210 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N ILE P 210 " --> pdb=" O ASP P 90 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N TYR P 92 " --> pdb=" O VAL P 208 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N VAL P 208 " --> pdb=" O TYR P 92 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N LYS P 94 " --> pdb=" O VAL P 206 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Q' and resid 65 through 69 removed outlier: 7.017A pdb=" N GLU Q 55 " --> pdb=" O ILE Q 51 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ILE Q 51 " --> pdb=" O GLU Q 55 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N ASN Q 57 " --> pdb=" O ALA Q 49 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N ALA Q 49 " --> pdb=" O ASN Q 57 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N THR Q 59 " --> pdb=" O ARG Q 47 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ARG Q 47 " --> pdb=" O LYS Q 87 " (cutoff:3.500A) removed outlier: 8.079A pdb=" N VAL Q 89 " --> pdb=" O ARG Q 47 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ALA Q 49 " --> pdb=" O VAL Q 89 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'R' and resid 97 through 98 removed outlier: 4.036A pdb=" N ASN R 123 " --> pdb=" O TYR R 98 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'R' and resid 113 through 118 removed outlier: 3.990A pdb=" N SER R 115 " --> pdb=" O VAL R 108 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N VAL R 108 " --> pdb=" O SER R 115 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N LEU R 117 " --> pdb=" O GLY R 106 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N GLY R 106 " --> pdb=" O LEU R 117 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'R' and resid 142 through 147 removed outlier: 3.566A pdb=" N ALA R 145 " --> pdb=" O MET R 161 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N MET R 161 " --> pdb=" O ALA R 145 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY R 147 " --> pdb=" O VAL R 159 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL R 159 " --> pdb=" O GLY R 147 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ASP R 235 " --> pdb=" O GLN R 164 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N ARG R 166 " --> pdb=" O LEU R 233 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N LEU R 233 " --> pdb=" O ARG R 166 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'R' and resid 150 through 151 removed outlier: 3.514A pdb=" N ASN R 155 " --> pdb=" O THR R 151 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'S' and resid 117 through 118 removed outlier: 3.539A pdb=" N GLY S 106 " --> pdb=" O VAL S 118 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL S 107 " --> pdb=" O LYS S 133 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'S' and resid 143 through 150 removed outlier: 3.547A pdb=" N LEU S 143 " --> pdb=" O VAL S 163 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N VAL S 163 " --> pdb=" O LEU S 143 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET S 161 " --> pdb=" O ALA S 145 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY S 147 " --> pdb=" O VAL S 159 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N GLU S 160 " --> pdb=" O GLN S 239 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLN S 239 " --> pdb=" O GLU S 160 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLN S 164 " --> pdb=" O ASP S 235 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASP S 235 " --> pdb=" O GLN S 164 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'T' and resid 65 through 68 removed outlier: 3.595A pdb=" N ASN T 57 " --> pdb=" O ARG T 50 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N ARG T 47 " --> pdb=" O LYS T 87 " (cutoff:3.500A) removed outlier: 7.719A pdb=" N VAL T 89 " --> pdb=" O ARG T 47 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N ALA T 49 " --> pdb=" O VAL T 89 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'U' and resid 48 through 49 Processing sheet with id=AJ2, first strand: chain 'V' and resid 67 through 69 removed outlier: 8.702A pdb=" N ASN V 57 " --> pdb=" O ALA V 49 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ALA V 49 " --> pdb=" O ASN V 57 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N THR V 59 " --> pdb=" O ARG V 47 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'W' and resid 65 through 69 removed outlier: 3.661A pdb=" N TYR W 66 " --> pdb=" O VAL W 58 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ASN W 52 " --> pdb=" O GLU W 55 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'X' and resid 64 through 69 removed outlier: 3.836A pdb=" N ASN X 57 " --> pdb=" O ARG X 50 " (cutoff:3.500A) 3558 hydrogen bonds defined for protein. 10470 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 25.93 Time building geometry restraints manager: 24.17 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.55: 69943 1.55 - 1.90: 437 1.90 - 2.26: 4 2.26 - 2.62: 0 2.62 - 2.97: 1 Bond restraints: 70385 Sorted by residual: bond pdb=" C SER f 157 " pdb=" N SER f 197 " ideal model delta sigma weight residual 1.328 2.973 -1.645 1.04e-02 9.25e+03 2.50e+04 bond pdb=" CE1 PHE P 34 " pdb=" CZ PHE P 34 " ideal model delta sigma weight residual 1.382 2.197 -0.815 3.00e-02 1.11e+03 7.38e+02 bond pdb=" CD2 PHE P 34 " pdb=" CE2 PHE P 34 " ideal model delta sigma weight residual 1.382 2.194 -0.812 3.00e-02 1.11e+03 7.33e+02 bond pdb=" CD1 PHE P 34 " pdb=" CE1 PHE P 34 " ideal model delta sigma weight residual 1.382 2.168 -0.786 3.00e-02 1.11e+03 6.87e+02 bond pdb=" CD ARG P 39 " pdb=" NE ARG P 39 " ideal model delta sigma weight residual 1.458 1.824 -0.366 1.40e-02 5.10e+03 6.83e+02 ... (remaining 70380 not shown) Histogram of bond angle deviations from ideal: 70.80 - 90.52: 14 90.52 - 110.24: 13073 110.24 - 129.96: 81825 129.96 - 149.67: 193 149.67 - 169.39: 2 Bond angle restraints: 95107 Sorted by residual: angle pdb=" N VAL Y 37 " pdb=" CA VAL Y 37 " pdb=" C VAL Y 37 " ideal model delta sigma weight residual 110.21 70.80 39.41 1.13e+00 7.83e-01 1.22e+03 angle pdb=" N LYS B 101 " pdb=" CA LYS B 101 " pdb=" C LYS B 101 " ideal model delta sigma weight residual 111.28 148.66 -37.38 1.09e+00 8.42e-01 1.18e+03 angle pdb=" N VAL A 37 " pdb=" CA VAL A 37 " pdb=" C VAL A 37 " ideal model delta sigma weight residual 109.80 72.42 37.38 1.33e+00 5.65e-01 7.90e+02 angle pdb=" N LEU C 201 " pdb=" CA LEU C 201 " pdb=" C LEU C 201 " ideal model delta sigma weight residual 110.53 74.98 35.55 1.32e+00 5.74e-01 7.25e+02 angle pdb=" N VAL Z 37 " pdb=" CA VAL Z 37 " pdb=" C VAL Z 37 " ideal model delta sigma weight residual 109.55 73.08 36.47 1.38e+00 5.25e-01 6.99e+02 ... (remaining 95102 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.93: 39102 17.93 - 35.86: 3632 35.86 - 53.79: 523 53.79 - 71.73: 128 71.73 - 89.66: 44 Dihedral angle restraints: 43429 sinusoidal: 17956 harmonic: 25473 Sorted by residual: dihedral pdb=" N GLU B 102 " pdb=" C GLU B 102 " pdb=" CA GLU B 102 " pdb=" CB GLU B 102 " ideal model delta harmonic sigma weight residual 122.80 87.52 35.28 0 2.50e+00 1.60e-01 1.99e+02 dihedral pdb=" C LYS i 101 " pdb=" N LYS i 101 " pdb=" CA LYS i 101 " pdb=" CB LYS i 101 " ideal model delta harmonic sigma weight residual -122.60 -87.40 -35.20 0 2.50e+00 1.60e-01 1.98e+02 dihedral pdb=" C LYS R 101 " pdb=" N LYS R 101 " pdb=" CA LYS R 101 " pdb=" CB LYS R 101 " ideal model delta harmonic sigma weight residual -122.60 -88.78 -33.82 0 2.50e+00 1.60e-01 1.83e+02 ... (remaining 43426 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.322: 10766 0.322 - 0.643: 20 0.643 - 0.965: 1 0.965 - 1.286: 4 1.286 - 1.608: 1 Chirality restraints: 10792 Sorted by residual: chirality pdb=" CA LYS B 101 " pdb=" N LYS B 101 " pdb=" C LYS B 101 " pdb=" CB LYS B 101 " both_signs ideal model delta sigma weight residual False 2.51 0.90 1.61 2.00e-01 2.50e+01 6.46e+01 chirality pdb=" CA GLU j 102 " pdb=" N GLU j 102 " pdb=" C GLU j 102 " pdb=" CB GLU j 102 " both_signs ideal model delta sigma weight residual False 2.51 1.26 1.25 2.00e-01 2.50e+01 3.92e+01 chirality pdb=" CA LEU u 98 " pdb=" N LEU u 98 " pdb=" C LEU u 98 " pdb=" CB LEU u 98 " both_signs ideal model delta sigma weight residual False 2.51 1.30 1.21 2.00e-01 2.50e+01 3.64e+01 ... (remaining 10789 not shown) Planarity restraints: 12405 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA SER f 157 " -0.155 2.00e-02 2.50e+03 2.37e-01 5.62e+02 pdb=" C SER f 157 " 0.397 2.00e-02 2.50e+03 pdb=" O SER f 157 " -0.204 2.00e-02 2.50e+03 pdb=" N SER f 197 " -0.038 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLU r 91 " 0.110 5.00e-02 4.00e+02 1.56e-01 3.91e+01 pdb=" N PRO r 92 " -0.270 5.00e-02 4.00e+02 pdb=" CA PRO r 92 " 0.086 5.00e-02 4.00e+02 pdb=" CD PRO r 92 " 0.075 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LEU D 215 " 0.028 2.00e-02 2.50e+03 5.45e-02 2.97e+01 pdb=" C LEU D 215 " -0.094 2.00e-02 2.50e+03 pdb=" O LEU D 215 " 0.036 2.00e-02 2.50e+03 pdb=" N PRO D 216 " 0.030 2.00e-02 2.50e+03 ... (remaining 12402 not shown) Histogram of nonbonded interaction distances: 1.36 - 2.07: 18 2.07 - 2.78: 14754 2.78 - 3.49: 104078 3.49 - 4.19: 149784 4.19 - 4.90: 255628 Nonbonded interactions: 524262 Sorted by model distance: nonbonded pdb=" O VAL V 88 " pdb=" OD2 ASP X 33 " model vdw 1.363 3.040 nonbonded pdb=" N VAL Y 37 " pdb=" O VAL Y 37 " model vdw 1.730 2.496 nonbonded pdb=" N LYS a 346 " pdb=" O LYS a 346 " model vdw 1.759 2.496 nonbonded pdb=" N LEU C 201 " pdb=" O LEU C 201 " model vdw 1.837 2.496 nonbonded pdb=" N VAL A 37 " pdb=" O VAL A 37 " model vdw 1.842 2.496 ... (remaining 524257 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 1 through 157 or resid 199 through 277 or (resid 278 throu \ gh 280 and (name N or name CA or name C or name O or name CB )) or resid 281 thr \ ough 328)) selection = chain 'C' selection = (chain 'D' and (resid 1 through 157 or resid 199 through 328)) selection = (chain 'M' and (resid 1 through 157 or resid 199 through 277 or (resid 278 throu \ gh 280 and (name N or name CA or name C or name O or name CB )) or resid 281 thr \ ough 328)) selection = chain 'O' selection = (chain 'P' and (resid 1 through 157 or resid 199 through 328)) selection = (chain 'Y' and (resid 1 through 157 or resid 199 through 277 or (resid 278 throu \ gh 280 and (name N or name CA or name C or name O or name CB )) or resid 281 thr \ ough 328)) selection = (chain 'Z' and (resid 1 through 157 or resid 199 through 277 or (resid 278 throu \ gh 280 and (name N or name CA or name C or name O or name CB )) or resid 281 thr \ ough 328)) selection = chain 'c' selection = chain 'd' selection = (chain 'e' and (resid 1 through 157 or resid 199 through 328)) selection = (chain 'f' and (resid 1 through 157 or resid 199 through 328)) } ncs_group { reference = (chain 'B' and (resid 78 through 287 or (resid 288 and (name N or name CA or nam \ e C or name O or name CB )) or resid 289 through 352)) selection = chain 'F' selection = (chain 'G' and (resid 78 through 281 or (resid 282 through 283 and (name N or na \ me CA or name C or name O or name CB )) or resid 284 through 287 or (resid 288 a \ nd (name N or name CA or name C or name O or name CB )) or resid 289 through 352 \ )) selection = (chain 'N' and (resid 78 through 287 or (resid 288 and (name N or name CA or nam \ e C or name O or name CB )) or resid 289 through 352)) selection = chain 'R' selection = (chain 'S' and (resid 78 through 281 or (resid 282 through 283 and (name N or na \ me CA or name C or name O or name CB )) or resid 284 through 287 or (resid 288 a \ nd (name N or name CA or name C or name O or name CB )) or resid 289 through 352 \ )) selection = (chain 'a' and (resid 78 through 287 or (resid 288 and (name N or name CA or nam \ e C or name O or name CB )) or resid 289 through 352)) selection = (chain 'b' and (resid 78 through 287 or (resid 288 and (name N or name CA or nam \ e C or name O or name CB )) or resid 289 through 352)) selection = chain 'i' selection = chain 'j' selection = (chain 'k' and (resid 78 through 281 or (resid 282 through 283 and (name N or na \ me CA or name C or name O or name CB )) or resid 284 through 287 or (resid 288 a \ nd (name N or name CA or name C or name O or name CB )) or resid 289 through 352 \ )) selection = (chain 'l' and (resid 78 through 281 or (resid 282 through 283 and (name N or na \ me CA or name C or name O or name CB )) or resid 284 through 287 or (resid 288 a \ nd (name N or name CA or name C or name O or name CB )) or resid 289 through 352 \ )) } ncs_group { reference = (chain 'E' and resid 31 through 107) selection = (chain 'H' and resid 31 through 107) selection = (chain 'I' and resid 31 through 107) selection = (chain 'J' and resid 31 through 107) selection = (chain 'K' and resid 31 through 107) selection = (chain 'L' and resid 31 through 107) selection = (chain 'Q' and resid 31 through 107) selection = (chain 'T' and resid 31 through 107) selection = (chain 'U' and resid 31 through 107) selection = (chain 'V' and resid 31 through 107) selection = (chain 'W' and resid 31 through 107) selection = (chain 'X' and resid 31 through 107) selection = (chain 'g' and resid 31 through 107) selection = (chain 'h' and resid 31 through 107) selection = (chain 'm' and resid 31 through 107) selection = (chain 'n' and resid 31 through 107) selection = (chain 'o' and resid 31 through 107) selection = (chain 'p' and resid 31 through 107) selection = (chain 'q' and resid 31 through 107) selection = (chain 'r' and resid 31 through 107) selection = (chain 's' and resid 31 through 107) selection = (chain 't' and resid 31 through 107) selection = (chain 'u' and resid 31 through 107) selection = (chain 'v' and resid 31 through 107) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.000 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 7.510 Check model and map are aligned: 0.760 Set scattering table: 0.470 Process input model: 137.420 Find NCS groups from input model: 4.590 Set up NCS constraints: 0.220 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 154.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7474 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 1.645 70385 Z= 0.671 Angle : 1.154 47.440 95107 Z= 0.722 Chirality : 0.065 1.608 10792 Planarity : 0.007 0.237 12405 Dihedral : 13.935 89.657 26909 Min Nonbonded Distance : 1.363 Molprobity Statistics. All-atom Clashscore : 17.43 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.06 % Favored : 91.92 % Rotamer: Outliers : 1.47 % Allowed : 0.76 % Favored : 97.76 % Cbeta Deviations : 0.45 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.57 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.09), residues: 8568 helix: 0.52 (0.08), residues: 4206 sheet: -1.41 (0.15), residues: 1080 loop : -2.91 (0.09), residues: 3282 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.080 0.003 TRP v 106 HIS 0.008 0.002 HIS C 53 PHE 0.039 0.002 PHE C 287 TYR 0.056 0.003 TYR C 255 ARG 0.051 0.001 ARG q 50 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17136 Ramachandran restraints generated. 8568 Oldfield, 0 Emsley, 8568 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3777 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 3667 time to evaluate : 6.014 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 85 LYS cc_start: 0.8546 (mttt) cc_final: 0.8220 (mttt) REVERT: A 104 TYR cc_start: 0.8723 (t80) cc_final: 0.8317 (t80) REVERT: A 116 GLU cc_start: 0.7901 (tm-30) cc_final: 0.7340 (tm-30) REVERT: A 118 LEU cc_start: 0.9210 (mm) cc_final: 0.8985 (mt) REVERT: A 139 ILE cc_start: 0.8577 (mp) cc_final: 0.8342 (mm) REVERT: A 198 MET cc_start: 0.8336 (tmm) cc_final: 0.7698 (tmm) REVERT: A 218 GLU cc_start: 0.6644 (tm-30) cc_final: 0.6226 (tm-30) REVERT: A 230 GLU cc_start: 0.8325 (tm-30) cc_final: 0.7849 (tm-30) REVERT: A 247 GLU cc_start: 0.7516 (tm-30) cc_final: 0.7311 (tm-30) REVERT: A 267 GLN cc_start: 0.8288 (tp-100) cc_final: 0.8086 (tp-100) REVERT: A 271 MET cc_start: 0.8312 (ptt) cc_final: 0.8108 (ptm) REVERT: A 328 THR cc_start: 0.8183 (p) cc_final: 0.7719 (p) REVERT: B 142 GLU cc_start: 0.6861 (tp30) cc_final: 0.6239 (tp30) REVERT: B 154 GLU cc_start: 0.7346 (mm-30) cc_final: 0.7073 (mm-30) REVERT: B 155 ASN cc_start: 0.7579 (m-40) cc_final: 0.7358 (m-40) REVERT: B 166 ARG cc_start: 0.7496 (tpt170) cc_final: 0.7263 (tpt170) REVERT: B 188 THR cc_start: 0.8580 (p) cc_final: 0.8360 (t) REVERT: B 207 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7421 (mt-10) REVERT: B 222 GLU cc_start: 0.7861 (tp30) cc_final: 0.7194 (tp30) REVERT: B 225 ARG cc_start: 0.8417 (tmm160) cc_final: 0.8135 (tmm160) REVERT: B 237 ASN cc_start: 0.7891 (m-40) cc_final: 0.7515 (m-40) REVERT: B 262 GLN cc_start: 0.8537 (tp40) cc_final: 0.7741 (tp-100) REVERT: B 266 ARG cc_start: 0.8086 (ptp90) cc_final: 0.7671 (ptp90) REVERT: B 276 GLN cc_start: 0.8318 (tm-30) cc_final: 0.7953 (tm-30) REVERT: B 284 GLN cc_start: 0.8865 (tp-100) cc_final: 0.8473 (tp-100) REVERT: B 288 GLU cc_start: 0.7511 (tp30) cc_final: 0.7086 (tp30) REVERT: B 315 TYR cc_start: 0.8644 (t80) cc_final: 0.8435 (t80) REVERT: B 320 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7669 (tp30) REVERT: B 332 GLU cc_start: 0.7695 (tm-30) cc_final: 0.7486 (tm-30) REVERT: C 49 GLU cc_start: 0.6715 (tp30) cc_final: 0.6496 (tp30) REVERT: C 87 LEU cc_start: 0.8563 (mt) cc_final: 0.8301 (mt) REVERT: C 92 TYR cc_start: 0.8658 (p90) cc_final: 0.7933 (p90) REVERT: C 116 GLU cc_start: 0.7205 (tm-30) cc_final: 0.6897 (tm-30) REVERT: C 135 ASP cc_start: 0.7478 (t0) cc_final: 0.7238 (t0) REVERT: C 139 ILE cc_start: 0.8785 (mm) cc_final: 0.8369 (mm) REVERT: C 141 THR cc_start: 0.8310 (p) cc_final: 0.8061 (p) REVERT: C 214 ASN cc_start: 0.8704 (m-40) cc_final: 0.8418 (m-40) REVERT: C 221 GLU cc_start: 0.7587 (tm-30) cc_final: 0.7012 (tm-30) REVERT: C 237 ARG cc_start: 0.7413 (tmm-80) cc_final: 0.6922 (tmm-80) REVERT: C 241 GLN cc_start: 0.6976 (mp10) cc_final: 0.6311 (mp10) REVERT: C 247 GLU cc_start: 0.6918 (pm20) cc_final: 0.5950 (pm20) REVERT: C 274 GLU cc_start: 0.8093 (tp30) cc_final: 0.7567 (tp30) REVERT: C 281 LYS cc_start: 0.8106 (tmtt) cc_final: 0.7805 (tmtt) REVERT: C 297 ILE cc_start: 0.8720 (tp) cc_final: 0.8497 (tp) REVERT: C 304 GLU cc_start: 0.7555 (tm-30) cc_final: 0.7293 (tm-30) REVERT: C 321 ASP cc_start: 0.7903 (p0) cc_final: 0.7517 (p0) REVERT: D 24 LYS cc_start: 0.8500 (mmmt) cc_final: 0.8186 (mmmt) REVERT: D 63 LYS cc_start: 0.6968 (pttm) cc_final: 0.6643 (pttm) REVERT: D 64 MET cc_start: 0.7730 (mmp) cc_final: 0.7300 (mmp) REVERT: D 73 ASP cc_start: 0.8339 (p0) cc_final: 0.7930 (p0) REVERT: D 82 LYS cc_start: 0.8227 (mtmm) cc_final: 0.7257 (mtmt) REVERT: D 83 GLU cc_start: 0.7387 (tp30) cc_final: 0.6171 (tp30) REVERT: D 99 ASP cc_start: 0.7599 (t70) cc_final: 0.7273 (t0) REVERT: D 122 LYS cc_start: 0.9224 (tptp) cc_final: 0.8682 (tptp) REVERT: D 125 ASP cc_start: 0.8352 (m-30) cc_final: 0.8100 (m-30) REVERT: D 128 ARG cc_start: 0.7850 (ptm160) cc_final: 0.7519 (ptm160) REVERT: D 133 ARG cc_start: 0.8018 (mmm160) cc_final: 0.7583 (tpm170) REVERT: D 147 LEU cc_start: 0.7869 (mt) cc_final: 0.7420 (mt) REVERT: D 155 LEU cc_start: 0.8671 (mm) cc_final: 0.8439 (mm) REVERT: D 198 MET cc_start: 0.7275 (mmp) cc_final: 0.6527 (mmp) REVERT: D 212 GLN cc_start: 0.7406 (tm-30) cc_final: 0.6712 (tm-30) REVERT: D 214 ASN cc_start: 0.8823 (p0) cc_final: 0.8308 (p0) REVERT: D 221 GLU cc_start: 0.7330 (tp30) cc_final: 0.7035 (tp30) REVERT: D 258 THR cc_start: 0.8237 (m) cc_final: 0.8018 (t) REVERT: D 267 GLN cc_start: 0.8488 (mm110) cc_final: 0.8276 (mm110) REVERT: D 287 PHE cc_start: 0.8112 (m-10) cc_final: 0.7800 (m-10) REVERT: D 297 ILE cc_start: 0.8803 (tp) cc_final: 0.8585 (tp) REVERT: E 34 TYR cc_start: 0.7849 (t80) cc_final: 0.7516 (t80) REVERT: E 40 GLU cc_start: 0.8200 (tt0) cc_final: 0.7948 (tt0) REVERT: E 43 ASN cc_start: 0.8379 (t0) cc_final: 0.7931 (t0) REVERT: E 50 ARG cc_start: 0.7152 (mtt-85) cc_final: 0.6585 (mtt-85) REVERT: E 55 GLU cc_start: 0.7430 (pp20) cc_final: 0.6420 (pp20) REVERT: E 57 ASN cc_start: 0.8257 (m-40) cc_final: 0.7684 (m-40) REVERT: E 60 LYS cc_start: 0.8847 (mtmt) cc_final: 0.8425 (mttm) REVERT: E 82 LEU cc_start: 0.8916 (mp) cc_final: 0.8705 (mp) REVERT: E 85 ASN cc_start: 0.8814 (m-40) cc_final: 0.8503 (t0) REVERT: E 89 VAL cc_start: 0.8806 (t) cc_final: 0.8562 (t) REVERT: F 196 ILE cc_start: 0.8644 (tp) cc_final: 0.8409 (tp) REVERT: F 217 GLN cc_start: 0.7926 (tm-30) cc_final: 0.7251 (tm-30) REVERT: F 224 ILE cc_start: 0.9012 (tp) cc_final: 0.8767 (tp) REVERT: F 235 ASP cc_start: 0.6695 (t0) cc_final: 0.6302 (t0) REVERT: F 237 ASN cc_start: 0.6790 (m-40) cc_final: 0.6291 (m110) REVERT: F 262 GLN cc_start: 0.8206 (mm110) cc_final: 0.7811 (mm-40) REVERT: F 263 GLN cc_start: 0.8141 (tm-30) cc_final: 0.7377 (tm-30) REVERT: F 293 TYR cc_start: 0.8457 (t80) cc_final: 0.8255 (t80) REVERT: F 320 GLU cc_start: 0.7579 (mp0) cc_final: 0.7221 (mp0) REVERT: F 327 TYR cc_start: 0.7686 (t80) cc_final: 0.7436 (t80) REVERT: F 345 ASP cc_start: 0.7744 (p0) cc_final: 0.7405 (p0) REVERT: G 125 LYS cc_start: 0.7584 (ptpp) cc_final: 0.7320 (ptpp) REVERT: G 151 THR cc_start: 0.8046 (p) cc_final: 0.7814 (p) REVERT: G 155 ASN cc_start: 0.8001 (m110) cc_final: 0.7446 (m110) REVERT: G 182 ASP cc_start: 0.6622 (t0) cc_final: 0.5986 (t0) REVERT: G 184 LEU cc_start: 0.8626 (tp) cc_final: 0.8406 (tt) REVERT: G 207 GLU cc_start: 0.7704 (tt0) cc_final: 0.7479 (tt0) REVERT: G 218 ARG cc_start: 0.7225 (mtm-85) cc_final: 0.6842 (ptt-90) REVERT: G 221 GLU cc_start: 0.8413 (tp30) cc_final: 0.8035 (tp30) REVERT: G 227 TYR cc_start: 0.8455 (m-10) cc_final: 0.8098 (m-10) REVERT: G 258 ARG cc_start: 0.7273 (mtm-85) cc_final: 0.6928 (mtm-85) REVERT: G 259 GLU cc_start: 0.6986 (mp0) cc_final: 0.6325 (mp0) REVERT: G 274 GLU cc_start: 0.7587 (tp30) cc_final: 0.7089 (tp30) REVERT: G 324 GLU cc_start: 0.7447 (tm-30) cc_final: 0.6999 (tm-30) REVERT: G 333 LYS cc_start: 0.8672 (ttmm) cc_final: 0.8196 (ttmm) REVERT: H 34 TYR cc_start: 0.8533 (t80) cc_final: 0.8193 (t80) REVERT: H 38 LEU cc_start: 0.8964 (mt) cc_final: 0.8634 (mt) REVERT: H 52 ASN cc_start: 0.8362 (m110) cc_final: 0.8113 (m110) REVERT: H 60 LYS cc_start: 0.8362 (mtpp) cc_final: 0.8017 (mtpp) REVERT: H 73 GLN cc_start: 0.7589 (tm-30) cc_final: 0.7290 (tm-30) REVERT: I 36 THR cc_start: 0.8854 (p) cc_final: 0.8040 (p) REVERT: I 39 GLN cc_start: 0.8149 (mt0) cc_final: 0.7667 (mt0) REVERT: I 48 GLU cc_start: 0.7907 (mp0) cc_final: 0.7651 (mp0) REVERT: I 56 ILE cc_start: 0.8733 (mm) cc_final: 0.8515 (mm) REVERT: I 82 LEU cc_start: 0.8847 (mt) cc_final: 0.8621 (mt) REVERT: I 103 PHE cc_start: 0.9060 (m-10) cc_final: 0.8635 (m-10) REVERT: J 59 THR cc_start: 0.7542 (p) cc_final: 0.7094 (p) REVERT: J 60 LYS cc_start: 0.7144 (ptpp) cc_final: 0.6865 (ptpp) REVERT: J 74 ASP cc_start: 0.9104 (t0) cc_final: 0.8843 (t0) REVERT: J 103 PHE cc_start: 0.8522 (t80) cc_final: 0.8311 (t80) REVERT: K 39 GLN cc_start: 0.8580 (mp10) cc_final: 0.8285 (mp10) REVERT: K 51 ILE cc_start: 0.9126 (mm) cc_final: 0.8895 (mm) REVERT: K 60 LYS cc_start: 0.9034 (ptpp) cc_final: 0.8784 (ptpp) REVERT: K 62 ASP cc_start: 0.7912 (p0) cc_final: 0.7629 (p0) REVERT: Y 24 LYS cc_start: 0.7961 (ptpp) cc_final: 0.7449 (ptpp) REVERT: Y 31 THR cc_start: 0.7799 (t) cc_final: 0.7466 (t) REVERT: Y 77 ASP cc_start: 0.8653 (p0) cc_final: 0.7991 (p0) REVERT: Y 93 ILE cc_start: 0.8637 (mp) cc_final: 0.8406 (mp) REVERT: Y 104 TYR cc_start: 0.8762 (t80) cc_final: 0.7825 (t80) REVERT: Y 111 ASP cc_start: 0.7142 (p0) cc_final: 0.6641 (p0) REVERT: Y 114 GLN cc_start: 0.8181 (mp10) cc_final: 0.7791 (mp10) REVERT: Y 116 GLU cc_start: 0.7744 (tm-30) cc_final: 0.7213 (tm-30) REVERT: Y 123 PHE cc_start: 0.8646 (t80) cc_final: 0.8391 (t80) REVERT: Y 137 LYS cc_start: 0.8424 (mmpt) cc_final: 0.7527 (mmpt) REVERT: Y 150 GLU cc_start: 0.8110 (tm-30) cc_final: 0.7822 (tm-30) REVERT: Y 151 VAL cc_start: 0.8368 (t) cc_final: 0.8091 (p) REVERT: Y 198 MET cc_start: 0.7972 (tmm) cc_final: 0.7396 (tmm) REVERT: Y 218 GLU cc_start: 0.6651 (tm-30) cc_final: 0.6145 (tm-30) REVERT: Y 230 GLU cc_start: 0.8068 (tm-30) cc_final: 0.7613 (tm-30) REVERT: Y 236 ARG cc_start: 0.7323 (tpm170) cc_final: 0.6368 (tpm170) REVERT: Y 259 ARG cc_start: 0.7189 (tmm160) cc_final: 0.6899 (ttp80) REVERT: a 97 PHE cc_start: 0.6955 (m-80) cc_final: 0.6478 (m-80) REVERT: a 141 ARG cc_start: 0.7453 (mtm180) cc_final: 0.7050 (mtm180) REVERT: a 165 TYR cc_start: 0.7380 (p90) cc_final: 0.6967 (p90) REVERT: a 181 ASP cc_start: 0.7864 (p0) cc_final: 0.7405 (p0) REVERT: a 182 ASP cc_start: 0.7494 (m-30) cc_final: 0.6835 (m-30) REVERT: a 215 ASP cc_start: 0.7688 (t70) cc_final: 0.7430 (t70) REVERT: a 217 GLN cc_start: 0.7910 (mm110) cc_final: 0.7633 (mm-40) REVERT: a 222 GLU cc_start: 0.8125 (tp30) cc_final: 0.7206 (tp30) REVERT: a 225 ARG cc_start: 0.8202 (tmm160) cc_final: 0.7826 (ttp80) REVERT: a 262 GLN cc_start: 0.8199 (tp-100) cc_final: 0.7794 (tp-100) REVERT: a 274 GLU cc_start: 0.7519 (tm-30) cc_final: 0.7276 (tm-30) REVERT: a 289 GLU cc_start: 0.7417 (tm-30) cc_final: 0.7211 (tm-30) REVERT: a 323 ARG cc_start: 0.8282 (mtp85) cc_final: 0.8043 (mtp180) REVERT: a 339 ARG cc_start: 0.7330 (mpt180) cc_final: 0.7117 (mpt180) REVERT: a 349 ASN cc_start: 0.7644 (OUTLIER) cc_final: 0.7251 (p0) REVERT: a 351 MET cc_start: 0.5361 (tpp) cc_final: 0.4688 (tpp) REVERT: a 352 VAL cc_start: 0.6990 (OUTLIER) cc_final: 0.6357 (t) REVERT: c 1 MET cc_start: 0.0120 (ttt) cc_final: -0.0781 (ttt) REVERT: c 38 LEU cc_start: 0.8430 (tp) cc_final: 0.8155 (tp) REVERT: c 49 GLU cc_start: 0.7046 (tp30) cc_final: 0.6795 (tp30) REVERT: c 56 ILE cc_start: 0.8529 (mm) cc_final: 0.7951 (mm) REVERT: c 63 LYS cc_start: 0.8438 (mmmt) cc_final: 0.7988 (mmmt) REVERT: c 82 LYS cc_start: 0.9147 (mttm) cc_final: 0.8667 (mttm) REVERT: c 92 TYR cc_start: 0.8622 (p90) cc_final: 0.8232 (p90) REVERT: c 133 ARG cc_start: 0.7925 (mtm-85) cc_final: 0.7719 (mtm-85) REVERT: c 142 ASP cc_start: 0.7131 (m-30) cc_final: 0.6747 (t70) REVERT: c 201 LEU cc_start: 0.8674 (tp) cc_final: 0.8456 (tt) REVERT: c 227 MET cc_start: 0.7860 (mmt) cc_final: 0.7446 (mtp) REVERT: c 232 GLU cc_start: 0.7983 (tp30) cc_final: 0.7752 (tp30) REVERT: c 236 ARG cc_start: 0.7815 (tpp80) cc_final: 0.7593 (tpp80) REVERT: c 243 GLN cc_start: 0.6694 (pp30) cc_final: 0.6259 (pp30) REVERT: c 247 GLU cc_start: 0.6708 (pm20) cc_final: 0.6091 (pm20) REVERT: c 274 GLU cc_start: 0.7758 (tp30) cc_final: 0.7285 (tp30) REVERT: c 281 LYS cc_start: 0.8285 (tmtt) cc_final: 0.7999 (tmtt) REVERT: c 293 PHE cc_start: 0.7838 (t80) cc_final: 0.7569 (t80) REVERT: c 294 TYR cc_start: 0.8683 (t80) cc_final: 0.8256 (t80) REVERT: c 297 ILE cc_start: 0.8705 (tp) cc_final: 0.8432 (tp) REVERT: c 304 GLU cc_start: 0.7483 (tm-30) cc_final: 0.7260 (tm-30) REVERT: e 24 LYS cc_start: 0.8145 (mmmt) cc_final: 0.7803 (mmmt) REVERT: e 36 LYS cc_start: 0.8100 (ptpp) cc_final: 0.7871 (ptpp) REVERT: e 75 GLN cc_start: 0.7383 (mp10) cc_final: 0.7175 (mp10) REVERT: e 82 LYS cc_start: 0.8166 (mtmm) cc_final: 0.7329 (mtmt) REVERT: e 99 ASP cc_start: 0.7551 (t0) cc_final: 0.7323 (t0) REVERT: e 112 ILE cc_start: 0.8603 (mm) cc_final: 0.8196 (mm) REVERT: e 116 GLU cc_start: 0.7479 (pm20) cc_final: 0.7214 (pm20) REVERT: e 120 LYS cc_start: 0.8479 (pptt) cc_final: 0.8071 (pptt) REVERT: e 122 LYS cc_start: 0.9117 (tptp) cc_final: 0.8633 (tptp) REVERT: e 125 ASP cc_start: 0.8229 (m-30) cc_final: 0.7964 (m-30) REVERT: e 128 ARG cc_start: 0.7503 (mtp180) cc_final: 0.7268 (ttp80) REVERT: e 133 ARG cc_start: 0.7916 (mmm160) cc_final: 0.7533 (tpm170) REVERT: e 134 LEU cc_start: 0.8513 (mm) cc_final: 0.8303 (mm) REVERT: e 147 LEU cc_start: 0.7745 (mt) cc_final: 0.6715 (mt) REVERT: e 153 ASP cc_start: 0.8379 (t0) cc_final: 0.7917 (t0) REVERT: e 212 GLN cc_start: 0.7689 (tm-30) cc_final: 0.6829 (tm-30) REVERT: e 221 GLU cc_start: 0.6772 (tp30) cc_final: 0.6436 (tp30) REVERT: e 287 PHE cc_start: 0.8224 (m-10) cc_final: 0.7917 (m-10) REVERT: e 304 GLU cc_start: 0.7385 (tm-30) cc_final: 0.6884 (tm-30) REVERT: e 305 ASN cc_start: 0.8363 (m-40) cc_final: 0.7349 (m110) REVERT: e 324 ARG cc_start: 0.7554 (ptt-90) cc_final: 0.7221 (ptt-90) REVERT: g 43 ASN cc_start: 0.8305 (t0) cc_final: 0.8051 (t0) REVERT: g 50 ARG cc_start: 0.7079 (mmt180) cc_final: 0.6632 (mmm160) REVERT: g 55 GLU cc_start: 0.7198 (pp20) cc_final: 0.6133 (pp20) REVERT: g 56 ILE cc_start: 0.8910 (mp) cc_final: 0.8632 (mp) REVERT: g 57 ASN cc_start: 0.8073 (m-40) cc_final: 0.7358 (m-40) REVERT: g 76 LYS cc_start: 0.8803 (mmtm) cc_final: 0.8293 (ttpt) REVERT: g 83 THR cc_start: 0.9234 (p) cc_final: 0.7823 (t) REVERT: g 85 ASN cc_start: 0.8698 (m110) cc_final: 0.8420 (t0) REVERT: g 109 MET cc_start: 0.3405 (ptt) cc_final: 0.3144 (ptt) REVERT: i 102 GLU cc_start: 0.5391 (OUTLIER) cc_final: 0.5000 (mm-30) REVERT: i 136 ASN cc_start: 0.7620 (t0) cc_final: 0.7398 (t0) REVERT: i 185 ARG cc_start: 0.7931 (ttm110) cc_final: 0.7666 (ttp80) REVERT: i 224 ILE cc_start: 0.9012 (tp) cc_final: 0.8797 (tp) REVERT: i 239 GLN cc_start: 0.8624 (mt0) cc_final: 0.8362 (mm-40) REVERT: i 261 GLU cc_start: 0.7677 (tt0) cc_final: 0.7443 (tt0) REVERT: i 262 GLN cc_start: 0.8108 (mm110) cc_final: 0.7732 (mm-40) REVERT: i 269 GLU cc_start: 0.8463 (tm-30) cc_final: 0.8233 (tm-30) REVERT: i 293 TYR cc_start: 0.8258 (t80) cc_final: 0.7932 (t80) REVERT: i 310 LYS cc_start: 0.8043 (ptmt) cc_final: 0.7688 (ptmt) REVERT: i 315 TYR cc_start: 0.8068 (t80) cc_final: 0.7847 (t80) REVERT: i 331 MET cc_start: 0.8268 (tpt) cc_final: 0.8041 (tpp) REVERT: i 344 ASN cc_start: 0.8278 (t0) cc_final: 0.7805 (t0) REVERT: i 351 MET cc_start: 0.6572 (OUTLIER) cc_final: 0.5959 (mtp) REVERT: k 98 TYR cc_start: 0.6890 (p90) cc_final: 0.6320 (p90) REVERT: k 117 LEU cc_start: 0.8189 (mt) cc_final: 0.7867 (mt) REVERT: k 154 GLU cc_start: 0.7149 (tm-30) cc_final: 0.6664 (tm-30) REVERT: k 160 GLU cc_start: 0.7608 (pm20) cc_final: 0.7257 (pm20) REVERT: k 164 GLN cc_start: 0.8021 (pm20) cc_final: 0.7815 (pm20) REVERT: k 169 ASN cc_start: 0.8128 (t0) cc_final: 0.7823 (t0) REVERT: k 182 ASP cc_start: 0.6824 (t0) cc_final: 0.5834 (t0) REVERT: k 186 GLN cc_start: 0.8041 (mm-40) cc_final: 0.7627 (mm-40) REVERT: k 198 LYS cc_start: 0.8692 (ptpp) cc_final: 0.8458 (ptpp) REVERT: k 207 GLU cc_start: 0.7746 (tt0) cc_final: 0.7517 (tt0) REVERT: k 216 THR cc_start: 0.8308 (t) cc_final: 0.7836 (p) REVERT: k 219 GLU cc_start: 0.8453 (tt0) cc_final: 0.7477 (tt0) REVERT: k 221 GLU cc_start: 0.8480 (tp30) cc_final: 0.8200 (tp30) REVERT: k 222 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7629 (mt-10) REVERT: k 234 LEU cc_start: 0.8542 (mt) cc_final: 0.8305 (mt) REVERT: k 255 ILE cc_start: 0.8210 (mm) cc_final: 0.7842 (mm) REVERT: k 259 GLU cc_start: 0.6954 (mp0) cc_final: 0.6364 (mp0) REVERT: k 300 GLU cc_start: 0.7528 (tt0) cc_final: 0.7280 (tt0) REVERT: k 324 GLU cc_start: 0.7533 (tm-30) cc_final: 0.7172 (tm-30) REVERT: m 34 TYR cc_start: 0.8443 (t80) cc_final: 0.8159 (t80) REVERT: m 38 LEU cc_start: 0.8943 (mm) cc_final: 0.8741 (mm) REVERT: m 52 ASN cc_start: 0.7562 (m-40) cc_final: 0.6960 (m-40) REVERT: m 54 ARG cc_start: 0.8328 (ptt90) cc_final: 0.8015 (ppt170) REVERT: m 55 GLU cc_start: 0.7034 (pp20) cc_final: 0.6638 (pp20) REVERT: m 61 LYS cc_start: 0.7904 (tmtt) cc_final: 0.7205 (ttpp) REVERT: m 87 LYS cc_start: 0.8477 (tttm) cc_final: 0.8256 (tttm) REVERT: o 34 TYR cc_start: 0.8491 (t80) cc_final: 0.8069 (t80) REVERT: o 39 GLN cc_start: 0.8247 (mt0) cc_final: 0.7727 (mt0) REVERT: o 43 ASN cc_start: 0.8024 (t0) cc_final: 0.7518 (t0) REVERT: o 45 GLN cc_start: 0.8707 (mp10) cc_final: 0.8014 (mp10) REVERT: o 60 LYS cc_start: 0.8461 (pttm) cc_final: 0.7757 (pttm) REVERT: o 76 LYS cc_start: 0.8387 (mmtt) cc_final: 0.7962 (mmtt) REVERT: o 80 ASN cc_start: 0.8676 (m110) cc_final: 0.8045 (m110) REVERT: o 87 LYS cc_start: 0.7986 (tmtt) cc_final: 0.7655 (tmtt) REVERT: q 39 GLN cc_start: 0.9071 (mm-40) cc_final: 0.8857 (mm-40) REVERT: q 80 ASN cc_start: 0.8722 (m110) cc_final: 0.8357 (m110) REVERT: s 43 ASN cc_start: 0.8453 (m-40) cc_final: 0.7881 (m110) REVERT: s 51 ILE cc_start: 0.9199 (mm) cc_final: 0.8984 (mm) REVERT: u 88 VAL cc_start: 0.9243 (p) cc_final: 0.8982 (m) REVERT: Z 18 MET cc_start: 0.7079 (mmt) cc_final: 0.6692 (mmm) REVERT: Z 69 ILE cc_start: 0.8770 (mp) cc_final: 0.8437 (mm) REVERT: Z 77 ASP cc_start: 0.8298 (p0) cc_final: 0.8006 (p0) REVERT: Z 78 ARG cc_start: 0.8186 (ttm-80) cc_final: 0.7785 (mtp85) REVERT: Z 92 TYR cc_start: 0.8170 (p90) cc_final: 0.7753 (p90) REVERT: Z 96 ARG cc_start: 0.7158 (tpp80) cc_final: 0.6675 (ttm-80) REVERT: Z 116 GLU cc_start: 0.7806 (tm-30) cc_final: 0.7273 (tm-30) REVERT: Z 120 LYS cc_start: 0.8963 (tppp) cc_final: 0.8696 (ttmm) REVERT: Z 133 ARG cc_start: 0.7930 (mtm110) cc_final: 0.6978 (mtm110) REVERT: Z 142 ASP cc_start: 0.7518 (p0) cc_final: 0.7303 (p0) REVERT: Z 198 MET cc_start: 0.7895 (tmm) cc_final: 0.7210 (tmm) REVERT: Z 209 ARG cc_start: 0.6873 (mmm160) cc_final: 0.6462 (mmm160) REVERT: Z 221 GLU cc_start: 0.7220 (tm-30) cc_final: 0.6935 (tm-30) REVERT: Z 237 ARG cc_start: 0.7852 (tmm-80) cc_final: 0.7547 (ttt90) REVERT: Z 241 GLN cc_start: 0.8096 (tp-100) cc_final: 0.7860 (tp40) REVERT: Z 243 GLN cc_start: 0.7182 (tp-100) cc_final: 0.6973 (tp-100) REVERT: Z 259 ARG cc_start: 0.7295 (tmm160) cc_final: 0.6715 (ttp80) REVERT: Z 271 MET cc_start: 0.8018 (ptt) cc_final: 0.7626 (ppp) REVERT: Z 310 ASN cc_start: 0.7160 (p0) cc_final: 0.6658 (p0) REVERT: Z 316 MET cc_start: 0.8164 (mtp) cc_final: 0.7855 (mmm) REVERT: b 125 LYS cc_start: 0.7313 (mmmt) cc_final: 0.7023 (mmmm) REVERT: b 142 GLU cc_start: 0.7241 (tp30) cc_final: 0.6692 (tp30) REVERT: b 160 GLU cc_start: 0.8511 (pp20) cc_final: 0.8292 (pp20) REVERT: b 201 MET cc_start: 0.8026 (tmm) cc_final: 0.7712 (tmm) REVERT: b 222 GLU cc_start: 0.8069 (tp30) cc_final: 0.7315 (tp30) REVERT: b 262 GLN cc_start: 0.8300 (tp-100) cc_final: 0.7609 (tp-100) REVERT: b 266 ARG cc_start: 0.8305 (ptp90) cc_final: 0.7682 (ptp90) REVERT: b 294 LYS cc_start: 0.8839 (tmtt) cc_final: 0.8481 (ttpp) REVERT: b 320 GLU cc_start: 0.8314 (tp30) cc_final: 0.7884 (tp30) REVERT: b 339 ARG cc_start: 0.6999 (mpp-170) cc_final: 0.6176 (mpp-170) REVERT: d 25 GLU cc_start: 0.6816 (OUTLIER) cc_final: 0.6211 (pp20) REVERT: d 27 GLU cc_start: 0.5163 (OUTLIER) cc_final: 0.4926 (mp0) REVERT: d 49 GLU cc_start: 0.7270 (tp30) cc_final: 0.6990 (tp30) REVERT: d 52 LEU cc_start: 0.8270 (tp) cc_final: 0.8005 (tp) REVERT: d 87 LEU cc_start: 0.8789 (mt) cc_final: 0.8531 (mt) REVERT: d 116 GLU cc_start: 0.7212 (tm-30) cc_final: 0.6828 (tm-30) REVERT: d 126 ARG cc_start: 0.8485 (tpp80) cc_final: 0.8055 (tpp80) REVERT: d 135 ASP cc_start: 0.8102 (t70) cc_final: 0.7511 (t0) REVERT: d 138 ASP cc_start: 0.8279 (m-30) cc_final: 0.8026 (m-30) REVERT: d 139 ILE cc_start: 0.8862 (mm) cc_final: 0.8481 (mm) REVERT: d 227 MET cc_start: 0.7868 (mmt) cc_final: 0.7165 (mtp) REVERT: d 241 GLN cc_start: 0.7052 (mp10) cc_final: 0.6376 (mp10) REVERT: d 243 GLN cc_start: 0.6868 (pp30) cc_final: 0.6464 (pp30) REVERT: d 247 GLU cc_start: 0.6689 (pm20) cc_final: 0.6074 (pm20) REVERT: d 254 ASP cc_start: 0.8125 (m-30) cc_final: 0.7881 (m-30) REVERT: d 294 TYR cc_start: 0.8695 (t80) cc_final: 0.8319 (t80) REVERT: d 299 SER cc_start: 0.8502 (t) cc_final: 0.7927 (p) REVERT: d 324 ARG cc_start: 0.7988 (ptt-90) cc_final: 0.7745 (ptp90) REVERT: f 27 GLU cc_start: 0.6983 (mp0) cc_final: 0.6764 (mp0) REVERT: f 79 PHE cc_start: 0.9114 (m-80) cc_final: 0.8303 (m-80) REVERT: f 120 LYS cc_start: 0.8741 (ptpt) cc_final: 0.8414 (ptpt) REVERT: f 122 LYS cc_start: 0.8645 (tptp) cc_final: 0.8391 (tptp) REVERT: f 128 ARG cc_start: 0.7763 (ptm160) cc_final: 0.7392 (ttp80) REVERT: f 212 GLN cc_start: 0.7206 (tm-30) cc_final: 0.6770 (tm-30) REVERT: f 276 ASP cc_start: 0.7847 (m-30) cc_final: 0.7597 (m-30) REVERT: f 283 PHE cc_start: 0.7978 (m-80) cc_final: 0.7594 (m-80) REVERT: f 287 PHE cc_start: 0.8136 (m-10) cc_final: 0.7785 (m-10) REVERT: f 297 ILE cc_start: 0.8874 (tp) cc_final: 0.8649 (tp) REVERT: f 304 GLU cc_start: 0.7213 (tm-30) cc_final: 0.6788 (tm-30) REVERT: f 305 ASN cc_start: 0.8259 (m-40) cc_final: 0.7544 (m110) REVERT: h 40 GLU cc_start: 0.8236 (tt0) cc_final: 0.7999 (tt0) REVERT: h 60 LYS cc_start: 0.8885 (mttp) cc_final: 0.8481 (mttp) REVERT: h 61 LYS cc_start: 0.8713 (mttp) cc_final: 0.8484 (mtmm) REVERT: h 80 ASN cc_start: 0.8480 (t0) cc_final: 0.7720 (t0) REVERT: h 81 LEU cc_start: 0.9102 (mm) cc_final: 0.8886 (mm) REVERT: h 83 THR cc_start: 0.8688 (p) cc_final: 0.7794 (t) REVERT: j 102 GLU cc_start: 0.6841 (OUTLIER) cc_final: 0.6087 (tt0) REVERT: j 104 GLU cc_start: 0.7902 (mp0) cc_final: 0.7336 (mm-30) REVERT: j 105 ARG cc_start: 0.6851 (mmm-85) cc_final: 0.5610 (mmm160) REVERT: j 203 ARG cc_start: 0.7748 (mtp85) cc_final: 0.7189 (mtp85) REVERT: j 207 GLU cc_start: 0.7152 (tm-30) cc_final: 0.6376 (pm20) REVERT: j 215 ASP cc_start: 0.7076 (t70) cc_final: 0.6764 (t0) REVERT: j 217 GLN cc_start: 0.8281 (tm-30) cc_final: 0.7597 (tm-30) REVERT: j 218 ARG cc_start: 0.8157 (ttp80) cc_final: 0.7940 (tmm-80) REVERT: j 221 GLU cc_start: 0.7866 (tp30) cc_final: 0.7400 (tp30) REVERT: j 222 GLU cc_start: 0.7966 (pp20) cc_final: 0.7570 (tm-30) REVERT: j 224 ILE cc_start: 0.9019 (tp) cc_final: 0.8785 (tp) REVERT: j 225 ARG cc_start: 0.7822 (ptp-110) cc_final: 0.7354 (ptp-110) REVERT: j 237 ASN cc_start: 0.6558 (m110) cc_final: 0.6156 (m-40) REVERT: j 245 GLU cc_start: 0.8372 (mp0) cc_final: 0.7910 (mp0) REVERT: j 248 LYS cc_start: 0.8282 (pttp) cc_final: 0.7990 (pttp) REVERT: j 262 GLN cc_start: 0.8026 (mm110) cc_final: 0.7822 (mm-40) REVERT: j 274 GLU cc_start: 0.7225 (pt0) cc_final: 0.6578 (tm-30) REVERT: j 293 TYR cc_start: 0.8356 (t80) cc_final: 0.8130 (t80) REVERT: j 315 TYR cc_start: 0.8181 (t80) cc_final: 0.7810 (t80) REVERT: j 324 GLU cc_start: 0.7724 (tt0) cc_final: 0.7272 (tt0) REVERT: j 333 LYS cc_start: 0.8346 (mttm) cc_final: 0.8129 (ttmm) REVERT: j 352 VAL cc_start: 0.4467 (OUTLIER) cc_final: 0.4087 (p) REVERT: l 151 THR cc_start: 0.8246 (p) cc_final: 0.7972 (p) REVERT: l 155 ASN cc_start: 0.8128 (m110) cc_final: 0.7582 (m110) REVERT: l 160 GLU cc_start: 0.7826 (pm20) cc_final: 0.7531 (pm20) REVERT: l 182 ASP cc_start: 0.6440 (t0) cc_final: 0.6094 (t0) REVERT: l 216 THR cc_start: 0.8102 (t) cc_final: 0.7802 (p) REVERT: l 217 GLN cc_start: 0.8538 (tt0) cc_final: 0.8083 (tp40) REVERT: l 219 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7660 (mm-30) REVERT: l 221 GLU cc_start: 0.8447 (tp30) cc_final: 0.8083 (tp30) REVERT: l 237 ASN cc_start: 0.8381 (t0) cc_final: 0.8173 (t0) REVERT: l 267 GLU cc_start: 0.7729 (tt0) cc_final: 0.7499 (tt0) REVERT: l 269 GLU cc_start: 0.8262 (tp30) cc_final: 0.7971 (tp30) REVERT: l 274 GLU cc_start: 0.7408 (tp30) cc_final: 0.5924 (tp30) REVERT: l 278 ARG cc_start: 0.7037 (mpt180) cc_final: 0.6644 (mpt180) REVERT: l 282 GLN cc_start: 0.8159 (mm110) cc_final: 0.7815 (mm110) REVERT: l 304 GLU cc_start: 0.7408 (tp30) cc_final: 0.7072 (tp30) REVERT: l 324 GLU cc_start: 0.7602 (tm-30) cc_final: 0.7297 (tm-30) REVERT: l 333 LYS cc_start: 0.8662 (ttmm) cc_final: 0.8146 (ttmm) REVERT: n 52 ASN cc_start: 0.8166 (m-40) cc_final: 0.7622 (m-40) REVERT: n 55 GLU cc_start: 0.7037 (pp20) cc_final: 0.6537 (pp20) REVERT: n 73 GLN cc_start: 0.7585 (tm-30) cc_final: 0.7278 (tm-30) REVERT: n 82 LEU cc_start: 0.9042 (mt) cc_final: 0.8649 (mt) REVERT: n 87 LYS cc_start: 0.8250 (tttp) cc_final: 0.8047 (tttp) REVERT: n 103 PHE cc_start: 0.8918 (t80) cc_final: 0.8608 (t80) REVERT: p 36 THR cc_start: 0.8856 (p) cc_final: 0.7899 (p) REVERT: p 39 GLN cc_start: 0.8273 (mt0) cc_final: 0.7939 (mt0) REVERT: p 40 GLU cc_start: 0.8017 (pt0) cc_final: 0.7648 (pt0) REVERT: p 42 ASN cc_start: 0.8206 (p0) cc_final: 0.7649 (p0) REVERT: p 43 ASN cc_start: 0.8105 (p0) cc_final: 0.7348 (p0) REVERT: p 45 GLN cc_start: 0.7672 (mt0) cc_final: 0.7376 (mt0) REVERT: p 50 ARG cc_start: 0.7800 (mpt180) cc_final: 0.7304 (mpt180) REVERT: p 62 ASP cc_start: 0.8578 (p0) cc_final: 0.8321 (p0) REVERT: p 64 ASN cc_start: 0.7535 (m-40) cc_final: 0.6834 (m-40) REVERT: p 76 LYS cc_start: 0.7891 (mtpp) cc_final: 0.7242 (mtpp) REVERT: p 80 ASN cc_start: 0.8657 (m110) cc_final: 0.7951 (m110) REVERT: r 74 ASP cc_start: 0.9124 (t0) cc_final: 0.8921 (t0) REVERT: r 80 ASN cc_start: 0.8829 (m110) cc_final: 0.8499 (m110) REVERT: r 82 LEU cc_start: 0.9026 (mt) cc_final: 0.8791 (mt) REVERT: r 83 THR cc_start: 0.9167 (p) cc_final: 0.8964 (p) REVERT: r 86 VAL cc_start: 0.8268 (t) cc_final: 0.8040 (t) REVERT: t 39 GLN cc_start: 0.8670 (tp-100) cc_final: 0.8191 (tp-100) REVERT: t 60 LYS cc_start: 0.9046 (ptpp) cc_final: 0.8711 (ptpp) REVERT: t 62 ASP cc_start: 0.7918 (p0) cc_final: 0.7355 (p0) REVERT: v 80 ASN cc_start: 0.8565 (m110) cc_final: 0.8301 (m-40) REVERT: v 91 GLU cc_start: 0.7759 (pp20) cc_final: 0.7515 (pp20) REVERT: v 103 PHE cc_start: 0.8137 (t80) cc_final: 0.7865 (t80) REVERT: M 77 ASP cc_start: 0.8330 (p0) cc_final: 0.8010 (p0) REVERT: M 84 LYS cc_start: 0.8885 (mmtm) cc_final: 0.8462 (mmmt) REVERT: M 92 TYR cc_start: 0.8560 (p90) cc_final: 0.8252 (p90) REVERT: M 116 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7256 (tm-30) REVERT: M 120 LYS cc_start: 0.8852 (tttm) cc_final: 0.8471 (ttmm) REVERT: M 125 ASP cc_start: 0.7280 (m-30) cc_final: 0.6906 (m-30) REVERT: M 131 ILE cc_start: 0.8730 (mt) cc_final: 0.8465 (mt) REVERT: M 198 MET cc_start: 0.8118 (tmm) cc_final: 0.7531 (tmm) REVERT: M 237 ARG cc_start: 0.7967 (tmm-80) cc_final: 0.7572 (ttt-90) REVERT: M 271 MET cc_start: 0.8260 (ptt) cc_final: 0.7720 (ptt) REVERT: M 274 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7435 (mm-30) REVERT: N 125 LYS cc_start: 0.7827 (mmmt) cc_final: 0.7485 (mmmt) REVERT: N 142 GLU cc_start: 0.7180 (tp30) cc_final: 0.6721 (tp30) REVERT: N 165 TYR cc_start: 0.7189 (p90) cc_final: 0.6871 (p90) REVERT: N 181 ASP cc_start: 0.8064 (p0) cc_final: 0.7483 (p0) REVERT: N 182 ASP cc_start: 0.7728 (m-30) cc_final: 0.7212 (m-30) REVERT: N 215 ASP cc_start: 0.7880 (t70) cc_final: 0.7068 (t70) REVERT: N 222 GLU cc_start: 0.7957 (tp30) cc_final: 0.7191 (tp30) REVERT: N 246 GLU cc_start: 0.7883 (pm20) cc_final: 0.7603 (pm20) REVERT: N 258 ARG cc_start: 0.7731 (mtm-85) cc_final: 0.7525 (mtm-85) REVERT: N 262 GLN cc_start: 0.8361 (tp-100) cc_final: 0.7899 (tp-100) REVERT: N 266 ARG cc_start: 0.8277 (ptp90) cc_final: 0.8006 (ptp90) REVERT: N 284 GLN cc_start: 0.8952 (tp-100) cc_final: 0.8679 (tp40) REVERT: N 311 LEU cc_start: 0.8568 (tp) cc_final: 0.8318 (tt) REVERT: N 320 GLU cc_start: 0.8295 (OUTLIER) cc_final: 0.7889 (tp30) REVERT: N 321 ILE cc_start: 0.8955 (OUTLIER) cc_final: 0.8731 (mm) REVERT: O 38 LEU cc_start: 0.8457 (tp) cc_final: 0.8089 (tp) REVERT: O 40 ASP cc_start: 0.8713 (p0) cc_final: 0.6331 (t70) REVERT: O 72 MET cc_start: 0.7953 (ppp) cc_final: 0.7653 (ppp) REVERT: O 87 LEU cc_start: 0.8721 (mt) cc_final: 0.8460 (mt) REVERT: O 92 TYR cc_start: 0.8733 (p90) cc_final: 0.8152 (p90) REVERT: O 116 GLU cc_start: 0.7197 (tm-30) cc_final: 0.6863 (tm-30) REVERT: O 119 LEU cc_start: 0.8782 (tp) cc_final: 0.8560 (tp) REVERT: O 122 LYS cc_start: 0.8612 (mtmt) cc_final: 0.8351 (mtmt) REVERT: O 127 LEU cc_start: 0.9086 (tp) cc_final: 0.8852 (tp) REVERT: O 135 ASP cc_start: 0.7582 (t0) cc_final: 0.7137 (t0) REVERT: O 139 ILE cc_start: 0.8726 (mm) cc_final: 0.8378 (mm) REVERT: O 142 ASP cc_start: 0.6486 (t70) cc_final: 0.6088 (t0) REVERT: O 212 GLN cc_start: 0.7737 (tp40) cc_final: 0.7461 (tp40) REVERT: O 214 ASN cc_start: 0.8693 (m-40) cc_final: 0.7712 (m-40) REVERT: O 221 GLU cc_start: 0.7317 (tm-30) cc_final: 0.6792 (tm-30) REVERT: O 241 GLN cc_start: 0.7131 (mp10) cc_final: 0.6576 (mp10) REVERT: O 243 GLN cc_start: 0.6603 (pp30) cc_final: 0.5588 (pp30) REVERT: O 247 GLU cc_start: 0.6770 (pm20) cc_final: 0.5803 (pm20) REVERT: O 256 GLU cc_start: 0.8014 (mm-30) cc_final: 0.7756 (mm-30) REVERT: O 304 GLU cc_start: 0.7511 (tm-30) cc_final: 0.7283 (tm-30) REVERT: O 321 ASP cc_start: 0.7577 (p0) cc_final: 0.7376 (p0) REVERT: P 64 MET cc_start: 0.7633 (mmp) cc_final: 0.7144 (mmp) REVERT: P 69 ILE cc_start: 0.8233 (mt) cc_final: 0.7998 (mt) REVERT: P 90 ASP cc_start: 0.8034 (t0) cc_final: 0.7640 (t0) REVERT: P 94 LYS cc_start: 0.7154 (mttm) cc_final: 0.6647 (mttm) REVERT: P 99 ASP cc_start: 0.7843 (t0) cc_final: 0.7607 (t0) REVERT: P 102 ARG cc_start: 0.8693 (ptp90) cc_final: 0.8264 (ptp90) REVERT: P 111 ASP cc_start: 0.8468 (t70) cc_final: 0.8253 (t70) REVERT: P 122 LYS cc_start: 0.9180 (tptp) cc_final: 0.8780 (tptp) REVERT: P 125 ASP cc_start: 0.8359 (m-30) cc_final: 0.8104 (m-30) REVERT: P 142 ASP cc_start: 0.7607 (t0) cc_final: 0.7372 (t0) REVERT: P 147 LEU cc_start: 0.7708 (mt) cc_final: 0.6835 (mt) REVERT: P 153 ASP cc_start: 0.8420 (t0) cc_final: 0.7952 (t0) REVERT: P 212 GLN cc_start: 0.7697 (tm-30) cc_final: 0.6515 (tm-30) REVERT: P 238 HIS cc_start: 0.7643 (m-70) cc_final: 0.7380 (m-70) REVERT: P 248 LYS cc_start: 0.7814 (mttm) cc_final: 0.7595 (ttmm) REVERT: P 276 ASP cc_start: 0.8008 (m-30) cc_final: 0.7747 (m-30) REVERT: P 287 PHE cc_start: 0.8215 (m-10) cc_final: 0.7895 (m-10) REVERT: P 300 LEU cc_start: 0.8923 (mt) cc_final: 0.8703 (mt) REVERT: P 304 GLU cc_start: 0.7271 (tm-30) cc_final: 0.6827 (tm-30) REVERT: P 305 ASN cc_start: 0.8326 (m-40) cc_final: 0.7453 (m110) REVERT: Q 40 GLU cc_start: 0.8069 (tt0) cc_final: 0.7831 (tt0) REVERT: Q 43 ASN cc_start: 0.8293 (t0) cc_final: 0.7993 (t0) REVERT: Q 60 LYS cc_start: 0.8934 (mttp) cc_final: 0.8494 (mttm) REVERT: Q 66 TYR cc_start: 0.8782 (p90) cc_final: 0.8493 (p90) REVERT: Q 83 THR cc_start: 0.8979 (p) cc_final: 0.7964 (p) REVERT: Q 84 LYS cc_start: 0.8970 (mptt) cc_final: 0.8754 (mptt) REVERT: Q 85 ASN cc_start: 0.8705 (m-40) cc_final: 0.8427 (t0) REVERT: Q 89 VAL cc_start: 0.8795 (t) cc_final: 0.8481 (t) REVERT: R 142 GLU cc_start: 0.7566 (pp20) cc_final: 0.7362 (pp20) REVERT: R 153 ASP cc_start: 0.8137 (m-30) cc_final: 0.7806 (m-30) REVERT: R 192 LEU cc_start: 0.8633 (tp) cc_final: 0.8357 (tt) REVERT: R 196 ILE cc_start: 0.8680 (tp) cc_final: 0.8432 (tp) REVERT: R 215 ASP cc_start: 0.7287 (t70) cc_final: 0.6570 (t0) REVERT: R 217 GLN cc_start: 0.7942 (tm-30) cc_final: 0.7408 (tm-30) REVERT: R 221 GLU cc_start: 0.8070 (tp30) cc_final: 0.7591 (tp30) REVERT: R 224 ILE cc_start: 0.9086 (tp) cc_final: 0.8776 (tp) REVERT: R 237 ASN cc_start: 0.6558 (m110) cc_final: 0.6110 (m110) REVERT: R 238 PHE cc_start: 0.8209 (t80) cc_final: 0.7930 (t80) REVERT: R 263 GLN cc_start: 0.8302 (tm-30) cc_final: 0.7493 (tm-30) REVERT: R 266 ARG cc_start: 0.7571 (mpt-90) cc_final: 0.7308 (tpp80) REVERT: R 327 TYR cc_start: 0.7727 (t80) cc_final: 0.7242 (t80) REVERT: R 331 MET cc_start: 0.7989 (mmm) cc_final: 0.7771 (mmm) REVERT: R 345 ASP cc_start: 0.7607 (p0) cc_final: 0.7377 (p0) REVERT: S 133 LYS cc_start: 0.8597 (tmmt) cc_final: 0.8155 (tmmt) REVERT: S 151 THR cc_start: 0.8182 (p) cc_final: 0.7872 (p) REVERT: S 155 ASN cc_start: 0.8265 (m110) cc_final: 0.7241 (m110) REVERT: S 182 ASP cc_start: 0.6440 (t0) cc_final: 0.6152 (t0) REVERT: S 207 GLU cc_start: 0.7779 (tt0) cc_final: 0.7537 (tt0) REVERT: S 217 GLN cc_start: 0.8554 (tt0) cc_final: 0.8161 (tp40) REVERT: S 221 GLU cc_start: 0.8486 (tp30) cc_final: 0.8191 (tp30) REVERT: S 259 GLU cc_start: 0.6870 (mp0) cc_final: 0.6344 (mp0) REVERT: S 265 ILE cc_start: 0.8423 (mm) cc_final: 0.8202 (tp) REVERT: S 274 GLU cc_start: 0.7304 (tp30) cc_final: 0.6986 (tp30) REVERT: S 291 ARG cc_start: 0.7480 (tmm160) cc_final: 0.7173 (tmm-80) REVERT: S 296 GLN cc_start: 0.8046 (tp40) cc_final: 0.7782 (tp40) REVERT: S 324 GLU cc_start: 0.7620 (tm-30) cc_final: 0.7319 (tm-30) REVERT: S 332 GLU cc_start: 0.7664 (tm-30) cc_final: 0.7452 (tm-30) REVERT: S 344 ASN cc_start: 0.7655 (t0) cc_final: 0.6947 (t0) REVERT: S 351 MET cc_start: 0.5675 (OUTLIER) cc_final: 0.5429 (mtt) REVERT: T 34 TYR cc_start: 0.8788 (t80) cc_final: 0.8413 (t80) REVERT: T 35 SER cc_start: 0.8830 (p) cc_final: 0.8602 (p) REVERT: T 38 LEU cc_start: 0.8869 (mt) cc_final: 0.8641 (mt) REVERT: T 40 GLU cc_start: 0.7771 (tp30) cc_final: 0.7488 (tp30) REVERT: T 45 GLN cc_start: 0.7594 (mt0) cc_final: 0.7135 (mt0) REVERT: T 52 ASN cc_start: 0.8548 (m-40) cc_final: 0.8043 (m-40) REVERT: T 55 GLU cc_start: 0.7288 (pp20) cc_final: 0.6880 (pp20) REVERT: T 56 ILE cc_start: 0.8733 (mp) cc_final: 0.8445 (mt) REVERT: T 64 ASN cc_start: 0.8877 (m110) cc_final: 0.8675 (m-40) REVERT: T 82 LEU cc_start: 0.8920 (mt) cc_final: 0.8714 (mt) REVERT: T 84 LYS cc_start: 0.8431 (mmmt) cc_final: 0.8198 (mmmm) REVERT: T 109 MET cc_start: 0.7514 (ptm) cc_final: 0.7197 (ptm) REVERT: U 43 ASN cc_start: 0.8156 (t0) cc_final: 0.7651 (t0) REVERT: U 56 ILE cc_start: 0.8655 (mm) cc_final: 0.8444 (mm) REVERT: U 60 LYS cc_start: 0.8172 (pttm) cc_final: 0.7812 (pttm) REVERT: U 82 LEU cc_start: 0.8790 (mt) cc_final: 0.8529 (mt) REVERT: U 84 LYS cc_start: 0.8463 (tppp) cc_final: 0.7963 (tppp) REVERT: U 92 PRO cc_start: 0.6000 (Cg_endo) cc_final: 0.4681 (Cg_exo) REVERT: V 60 LYS cc_start: 0.7819 (mppt) cc_final: 0.7398 (mmtm) REVERT: V 74 ASP cc_start: 0.8980 (t70) cc_final: 0.8697 (t0) REVERT: V 80 ASN cc_start: 0.8578 (m110) cc_final: 0.8291 (m110) REVERT: V 103 PHE cc_start: 0.8424 (t80) cc_final: 0.8149 (t80) REVERT: W 39 GLN cc_start: 0.8582 (mp10) cc_final: 0.8211 (mp10) REVERT: W 43 ASN cc_start: 0.8108 (m110) cc_final: 0.7710 (m110) REVERT: W 60 LYS cc_start: 0.9019 (ptpp) cc_final: 0.8689 (ptpp) REVERT: W 88 VAL cc_start: 0.8424 (p) cc_final: 0.8223 (t) REVERT: X 34 TYR cc_start: 0.7854 (t80) cc_final: 0.7568 (t80) REVERT: X 50 ARG cc_start: 0.7201 (ttp80) cc_final: 0.6634 (ttp80) REVERT: X 70 ILE cc_start: 0.7218 (mt) cc_final: 0.6795 (mt) outliers start: 110 outliers final: 50 residues processed: 3733 average time/residue: 0.7266 time to fit residues: 4426.5221 Evaluate side-chains 3452 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 3390 time to evaluate : 6.045 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 320 GLU Chi-restraints excluded: chain B residue 346 LYS Chi-restraints excluded: chain B residue 351 MET Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 27 GLU Chi-restraints excluded: chain D residue 43 ASN Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain F residue 352 VAL Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain a residue 101 LYS Chi-restraints excluded: chain a residue 321 ILE Chi-restraints excluded: chain a residue 346 LYS Chi-restraints excluded: chain a residue 349 ASN Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain a residue 352 VAL Chi-restraints excluded: chain c residue 24 LYS Chi-restraints excluded: chain c residue 25 GLU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain i residue 102 GLU Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 346 LYS Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain i residue 351 MET Chi-restraints excluded: chain k residue 346 LYS Chi-restraints excluded: chain k residue 350 LEU Chi-restraints excluded: chain k residue 351 MET Chi-restraints excluded: chain k residue 352 VAL Chi-restraints excluded: chain o residue 91 GLU Chi-restraints excluded: chain b residue 350 LEU Chi-restraints excluded: chain b residue 351 MET Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 112 ILE Chi-restraints excluded: chain j residue 102 GLU Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain j residue 352 VAL Chi-restraints excluded: chain l residue 346 LYS Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain r residue 54 ARG Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 104 GLU Chi-restraints excluded: chain N residue 320 GLU Chi-restraints excluded: chain N residue 321 ILE Chi-restraints excluded: chain N residue 346 LYS Chi-restraints excluded: chain N residue 349 ASN Chi-restraints excluded: chain O residue 24 LYS Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain R residue 351 MET Chi-restraints excluded: chain S residue 345 ASP Chi-restraints excluded: chain S residue 346 LYS Chi-restraints excluded: chain S residue 351 MET Chi-restraints excluded: chain S residue 352 VAL Chi-restraints excluded: chain U residue 94 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 712 optimal weight: 4.9990 chunk 639 optimal weight: 0.0010 chunk 354 optimal weight: 0.9980 chunk 218 optimal weight: 2.9990 chunk 431 optimal weight: 3.9990 chunk 341 optimal weight: 4.9990 chunk 661 optimal weight: 2.9990 chunk 255 optimal weight: 10.0000 chunk 402 optimal weight: 0.6980 chunk 492 optimal weight: 7.9990 chunk 766 optimal weight: 2.9990 overall best weight: 1.5390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 164 GLN B 186 GLN ** C 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 305 ASN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 237 ASN F 284 GLN F 337 ASN ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 80 ASN ** K 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 164 GLN a 237 ASN a 349 ASN c 267 GLN ** e 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 123 ASN k 123 ASN ** s 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 162 ASN p 85 ASN ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 64 ASN ** t 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 114 GLN O 267 GLN ** P 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 310 ASN Q 64 ASN R 260 ASN R 280 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 162 ASN ** W 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7484 moved from start: 0.1784 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.887 70385 Z= 0.374 Angle : 0.786 28.863 95107 Z= 0.420 Chirality : 0.049 0.239 10792 Planarity : 0.006 0.091 12405 Dihedral : 7.652 77.160 9866 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 15.36 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.55 % Favored : 92.42 % Rotamer: Outliers : 4.13 % Allowed : 15.88 % Favored : 79.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.05 (0.09), residues: 8570 helix: 0.90 (0.08), residues: 4269 sheet: -1.39 (0.14), residues: 1197 loop : -2.73 (0.10), residues: 3104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.003 TRP v 106 HIS 0.007 0.001 HIS A 53 PHE 0.032 0.002 PHE O 58 TYR 0.030 0.002 TYR k 165 ARG 0.017 0.001 ARG e 39 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3770 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 3462 time to evaluate : 6.111 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 MET cc_start: 0.6158 (mmm) cc_final: 0.5929 (mmm) REVERT: A 71 THR cc_start: 0.8805 (t) cc_final: 0.8429 (p) REVERT: A 77 ASP cc_start: 0.8682 (p0) cc_final: 0.8299 (p0) REVERT: A 85 LYS cc_start: 0.8532 (mttt) cc_final: 0.8322 (mttt) REVERT: A 95 TRP cc_start: 0.8291 (p-90) cc_final: 0.7950 (p-90) REVERT: A 97 ILE cc_start: 0.8365 (pt) cc_final: 0.8151 (pt) REVERT: A 116 GLU cc_start: 0.7941 (tm-30) cc_final: 0.7288 (tm-30) REVERT: A 139 ILE cc_start: 0.8731 (mp) cc_final: 0.8418 (mm) REVERT: A 198 MET cc_start: 0.8285 (tmm) cc_final: 0.7622 (tmm) REVERT: A 218 GLU cc_start: 0.6570 (tm-30) cc_final: 0.6210 (tm-30) REVERT: A 230 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7819 (tm-30) REVERT: A 247 GLU cc_start: 0.7584 (tm-30) cc_final: 0.7378 (tm-30) REVERT: A 283 PHE cc_start: 0.7726 (m-10) cc_final: 0.7182 (m-80) REVERT: A 314 MET cc_start: 0.7664 (ttt) cc_final: 0.7226 (ttt) REVERT: A 328 THR cc_start: 0.8078 (p) cc_final: 0.7805 (p) REVERT: B 142 GLU cc_start: 0.6831 (tp30) cc_final: 0.6139 (tp30) REVERT: B 143 LEU cc_start: 0.7423 (mt) cc_final: 0.6180 (mt) REVERT: B 154 GLU cc_start: 0.7509 (mm-30) cc_final: 0.6710 (mm-30) REVERT: B 222 GLU cc_start: 0.7874 (tp30) cc_final: 0.7149 (tp30) REVERT: B 225 ARG cc_start: 0.8487 (tmm160) cc_final: 0.7885 (ttp80) REVERT: B 237 ASN cc_start: 0.7870 (m-40) cc_final: 0.7492 (m-40) REVERT: B 262 GLN cc_start: 0.8458 (tp40) cc_final: 0.8150 (tp40) REVERT: B 276 GLN cc_start: 0.8206 (tm-30) cc_final: 0.7857 (tm-30) REVERT: B 278 ARG cc_start: 0.6971 (mtm-85) cc_final: 0.6656 (mtm-85) REVERT: B 284 GLN cc_start: 0.8808 (tp-100) cc_final: 0.8534 (tp-100) REVERT: B 315 TYR cc_start: 0.8836 (t80) cc_final: 0.8634 (t80) REVERT: B 320 GLU cc_start: 0.8272 (tp30) cc_final: 0.7954 (tp30) REVERT: B 344 ASN cc_start: 0.8577 (t0) cc_final: 0.8357 (t0) REVERT: B 345 ASP cc_start: 0.8066 (t0) cc_final: 0.7691 (t0) REVERT: B 351 MET cc_start: 0.3995 (ptm) cc_final: 0.3707 (ptm) REVERT: C 24 LYS cc_start: 0.7008 (OUTLIER) cc_final: 0.6768 (mtmm) REVERT: C 72 MET cc_start: 0.7762 (ppp) cc_final: 0.7414 (ppp) REVERT: C 87 LEU cc_start: 0.8606 (mt) cc_final: 0.8342 (mt) REVERT: C 92 TYR cc_start: 0.8588 (p90) cc_final: 0.8135 (p90) REVERT: C 102 ARG cc_start: 0.6758 (ttp80) cc_final: 0.6466 (ttp80) REVERT: C 114 GLN cc_start: 0.7966 (mt0) cc_final: 0.7759 (mt0) REVERT: C 116 GLU cc_start: 0.7207 (tm-30) cc_final: 0.6892 (tm-30) REVERT: C 135 ASP cc_start: 0.7519 (t0) cc_final: 0.7239 (t0) REVERT: C 139 ILE cc_start: 0.8813 (mm) cc_final: 0.8401 (mm) REVERT: C 201 LEU cc_start: 0.8145 (mm) cc_final: 0.7909 (tt) REVERT: C 214 ASN cc_start: 0.8561 (m-40) cc_final: 0.8250 (m-40) REVERT: C 221 GLU cc_start: 0.7601 (tm-30) cc_final: 0.6992 (tm-30) REVERT: C 241 GLN cc_start: 0.6980 (mp10) cc_final: 0.6236 (mp10) REVERT: C 247 GLU cc_start: 0.6621 (pm20) cc_final: 0.5786 (pm20) REVERT: C 274 GLU cc_start: 0.8027 (tp30) cc_final: 0.7523 (tp30) REVERT: C 281 LYS cc_start: 0.8277 (tmtt) cc_final: 0.7826 (tmtt) REVERT: C 294 TYR cc_start: 0.8699 (t80) cc_final: 0.8225 (t80) REVERT: C 321 ASP cc_start: 0.7982 (p0) cc_final: 0.7548 (p0) REVERT: D 24 LYS cc_start: 0.8512 (mmmt) cc_final: 0.8163 (mmmt) REVERT: D 82 LYS cc_start: 0.8265 (mtmm) cc_final: 0.7700 (mtmm) REVERT: D 83 GLU cc_start: 0.7447 (tp30) cc_final: 0.6231 (tp30) REVERT: D 87 LEU cc_start: 0.8503 (tp) cc_final: 0.8142 (tt) REVERT: D 102 ARG cc_start: 0.8111 (ptp90) cc_final: 0.7911 (ttp-110) REVERT: D 118 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8817 (pp) REVERT: D 121 ARG cc_start: 0.7807 (mmp80) cc_final: 0.7069 (mmp80) REVERT: D 122 LYS cc_start: 0.9156 (tptp) cc_final: 0.8633 (tptp) REVERT: D 125 ASP cc_start: 0.8345 (m-30) cc_final: 0.7811 (m-30) REVERT: D 133 ARG cc_start: 0.8038 (mmm160) cc_final: 0.7421 (tpm170) REVERT: D 204 GLU cc_start: 0.7449 (pt0) cc_final: 0.7047 (pp20) REVERT: D 207 ASP cc_start: 0.6831 (t0) cc_final: 0.6405 (t0) REVERT: D 214 ASN cc_start: 0.8761 (p0) cc_final: 0.8438 (p0) REVERT: D 258 THR cc_start: 0.8197 (m) cc_final: 0.7976 (t) REVERT: D 287 PHE cc_start: 0.8113 (m-10) cc_final: 0.7800 (m-10) REVERT: D 297 ILE cc_start: 0.8788 (tp) cc_final: 0.8560 (tp) REVERT: E 34 TYR cc_start: 0.7750 (t80) cc_final: 0.7431 (t80) REVERT: E 40 GLU cc_start: 0.8264 (tt0) cc_final: 0.7941 (tt0) REVERT: E 43 ASN cc_start: 0.8408 (t0) cc_final: 0.8019 (t0) REVERT: E 50 ARG cc_start: 0.7031 (mtt-85) cc_final: 0.6419 (mtt-85) REVERT: E 55 GLU cc_start: 0.7481 (pp20) cc_final: 0.6948 (pp20) REVERT: E 65 ARG cc_start: 0.7535 (mmt-90) cc_final: 0.7164 (mmt-90) REVERT: E 73 GLN cc_start: 0.7217 (pm20) cc_final: 0.6989 (pm20) REVERT: E 85 ASN cc_start: 0.8774 (m-40) cc_final: 0.8553 (t0) REVERT: F 124 TRP cc_start: 0.8880 (t60) cc_final: 0.8354 (t60) REVERT: F 215 ASP cc_start: 0.7821 (t0) cc_final: 0.7270 (t0) REVERT: F 217 GLN cc_start: 0.7966 (tm-30) cc_final: 0.7366 (tm-30) REVERT: F 224 ILE cc_start: 0.8999 (tp) cc_final: 0.8757 (tp) REVERT: F 225 ARG cc_start: 0.8310 (ttp80) cc_final: 0.8102 (ttm-80) REVERT: F 235 ASP cc_start: 0.6618 (t0) cc_final: 0.6339 (t0) REVERT: F 237 ASN cc_start: 0.6828 (m110) cc_final: 0.6032 (m-40) REVERT: F 248 LYS cc_start: 0.7859 (pttp) cc_final: 0.7542 (pttp) REVERT: F 262 GLN cc_start: 0.8116 (mm110) cc_final: 0.7830 (mm-40) REVERT: F 263 GLN cc_start: 0.8167 (tm-30) cc_final: 0.7444 (tm-30) REVERT: F 266 ARG cc_start: 0.7825 (tpp80) cc_final: 0.7385 (mmp80) REVERT: F 293 TYR cc_start: 0.8456 (t80) cc_final: 0.8079 (t80) REVERT: F 320 GLU cc_start: 0.7340 (mp0) cc_final: 0.6990 (mp0) REVERT: F 327 TYR cc_start: 0.7675 (t80) cc_final: 0.7353 (t80) REVERT: F 333 LYS cc_start: 0.8344 (mttm) cc_final: 0.8075 (ttmm) REVERT: F 345 ASP cc_start: 0.7534 (p0) cc_final: 0.7290 (p0) REVERT: G 113 LYS cc_start: 0.8201 (mmmm) cc_final: 0.7991 (mmmm) REVERT: G 155 ASN cc_start: 0.8115 (m110) cc_final: 0.7542 (m110) REVERT: G 182 ASP cc_start: 0.6874 (t0) cc_final: 0.6337 (t0) REVERT: G 221 GLU cc_start: 0.8474 (tp30) cc_final: 0.7889 (tp30) REVERT: G 233 LEU cc_start: 0.8641 (mt) cc_final: 0.8246 (pt) REVERT: G 274 GLU cc_start: 0.7563 (tp30) cc_final: 0.7310 (tp30) REVERT: G 324 GLU cc_start: 0.7502 (tm-30) cc_final: 0.6954 (tm-30) REVERT: G 333 LYS cc_start: 0.8552 (ttmm) cc_final: 0.8251 (ttmm) REVERT: H 34 TYR cc_start: 0.8523 (t80) cc_final: 0.8297 (t80) REVERT: H 52 ASN cc_start: 0.8245 (m110) cc_final: 0.7866 (m110) REVERT: H 54 ARG cc_start: 0.8060 (ppt170) cc_final: 0.7835 (ppt170) REVERT: H 109 MET cc_start: 0.8476 (ppp) cc_final: 0.8173 (ppp) REVERT: I 36 THR cc_start: 0.8762 (p) cc_final: 0.7968 (p) REVERT: I 39 GLN cc_start: 0.8057 (mt0) cc_final: 0.7616 (mt0) REVERT: I 56 ILE cc_start: 0.8662 (mm) cc_final: 0.8371 (mm) REVERT: I 80 ASN cc_start: 0.8748 (m-40) cc_final: 0.8199 (m-40) REVERT: I 82 LEU cc_start: 0.8836 (mt) cc_final: 0.8616 (mt) REVERT: I 86 VAL cc_start: 0.8886 (t) cc_final: 0.8681 (m) REVERT: I 103 PHE cc_start: 0.9038 (m-10) cc_final: 0.8681 (m-10) REVERT: J 74 ASP cc_start: 0.9077 (t0) cc_final: 0.8765 (t0) REVERT: J 76 LYS cc_start: 0.8488 (mmtt) cc_final: 0.8253 (mmtt) REVERT: J 80 ASN cc_start: 0.8613 (m110) cc_final: 0.8318 (m110) REVERT: K 62 ASP cc_start: 0.7823 (p0) cc_final: 0.7509 (p0) REVERT: L 34 TYR cc_start: 0.8090 (t80) cc_final: 0.7710 (t80) REVERT: L 62 ASP cc_start: 0.8863 (OUTLIER) cc_final: 0.8661 (p0) REVERT: Y 18 MET cc_start: 0.7356 (mmm) cc_final: 0.6905 (mmm) REVERT: Y 69 ILE cc_start: 0.8954 (mp) cc_final: 0.8721 (mm) REVERT: Y 71 THR cc_start: 0.9066 (t) cc_final: 0.8680 (p) REVERT: Y 77 ASP cc_start: 0.8671 (p0) cc_final: 0.8143 (p0) REVERT: Y 85 LYS cc_start: 0.8496 (mttp) cc_final: 0.8100 (mttp) REVERT: Y 92 TYR cc_start: 0.8279 (p90) cc_final: 0.7962 (p90) REVERT: Y 111 ASP cc_start: 0.7291 (p0) cc_final: 0.6835 (p0) REVERT: Y 114 GLN cc_start: 0.8341 (mp10) cc_final: 0.7579 (mp10) REVERT: Y 116 GLU cc_start: 0.7820 (tm-30) cc_final: 0.7154 (tm-30) REVERT: Y 125 ASP cc_start: 0.7663 (m-30) cc_final: 0.7081 (m-30) REVERT: Y 150 GLU cc_start: 0.8328 (tm-30) cc_final: 0.7761 (tm-30) REVERT: Y 198 MET cc_start: 0.7872 (tmm) cc_final: 0.7367 (tmm) REVERT: Y 218 GLU cc_start: 0.6440 (tm-30) cc_final: 0.5991 (tm-30) REVERT: Y 230 GLU cc_start: 0.8014 (tm-30) cc_final: 0.7566 (tm-30) REVERT: Y 244 GLU cc_start: 0.7288 (tt0) cc_final: 0.6989 (tt0) REVERT: Y 259 ARG cc_start: 0.7185 (tmm160) cc_final: 0.6863 (ttp80) REVERT: Y 274 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6577 (mm-30) REVERT: a 97 PHE cc_start: 0.6938 (m-80) cc_final: 0.6437 (m-80) REVERT: a 172 LYS cc_start: 0.8883 (mmmm) cc_final: 0.8629 (mmmm) REVERT: a 181 ASP cc_start: 0.7938 (p0) cc_final: 0.7376 (p0) REVERT: a 182 ASP cc_start: 0.7471 (m-30) cc_final: 0.6808 (m-30) REVERT: a 217 GLN cc_start: 0.7904 (mm110) cc_final: 0.7473 (mm-40) REVERT: a 222 GLU cc_start: 0.8128 (tp30) cc_final: 0.7286 (tp30) REVERT: a 262 GLN cc_start: 0.8276 (tp-100) cc_final: 0.7999 (tp40) REVERT: a 274 GLU cc_start: 0.7562 (tm-30) cc_final: 0.7351 (tm-30) REVERT: a 288 GLU cc_start: 0.7734 (tp30) cc_final: 0.7139 (tp30) REVERT: a 289 GLU cc_start: 0.7331 (tm-30) cc_final: 0.7101 (tm-30) REVERT: a 320 GLU cc_start: 0.8430 (mm-30) cc_final: 0.7736 (tp30) REVERT: a 339 ARG cc_start: 0.7231 (mpt180) cc_final: 0.6990 (mpt180) REVERT: a 351 MET cc_start: 0.5665 (tpp) cc_final: 0.5102 (tpp) REVERT: a 352 VAL cc_start: 0.7067 (OUTLIER) cc_final: 0.6418 (m) REVERT: c 1 MET cc_start: 0.0124 (ttt) cc_final: -0.0789 (ttt) REVERT: c 24 LYS cc_start: 0.7475 (OUTLIER) cc_final: 0.7152 (mtmm) REVERT: c 33 ARG cc_start: 0.6596 (tpt90) cc_final: 0.5526 (tpt90) REVERT: c 38 LEU cc_start: 0.8392 (tp) cc_final: 0.8118 (tp) REVERT: c 49 GLU cc_start: 0.7090 (tp30) cc_final: 0.6822 (tp30) REVERT: c 63 LYS cc_start: 0.8405 (mmmt) cc_final: 0.7983 (mmmt) REVERT: c 92 TYR cc_start: 0.8597 (p90) cc_final: 0.8173 (p90) REVERT: c 102 ARG cc_start: 0.7968 (mtp-110) cc_final: 0.7162 (mtp-110) REVERT: c 139 ILE cc_start: 0.8941 (mm) cc_final: 0.8588 (mm) REVERT: c 227 MET cc_start: 0.7855 (mmt) cc_final: 0.7503 (mtt) REVERT: c 232 GLU cc_start: 0.7983 (tp30) cc_final: 0.7755 (tp30) REVERT: c 236 ARG cc_start: 0.7692 (tpp80) cc_final: 0.7468 (tpp80) REVERT: c 237 ARG cc_start: 0.7582 (ttp80) cc_final: 0.6995 (ttp80) REVERT: c 241 GLN cc_start: 0.7120 (OUTLIER) cc_final: 0.6465 (pm20) REVERT: c 247 GLU cc_start: 0.6607 (pm20) cc_final: 0.5498 (pm20) REVERT: c 274 GLU cc_start: 0.7725 (tp30) cc_final: 0.7290 (tp30) REVERT: c 281 LYS cc_start: 0.8269 (tmtt) cc_final: 0.7974 (tmtt) REVERT: c 288 SER cc_start: 0.8748 (t) cc_final: 0.8300 (p) REVERT: c 294 TYR cc_start: 0.8652 (t80) cc_final: 0.8353 (t80) REVERT: e 24 LYS cc_start: 0.8173 (mmmt) cc_final: 0.7850 (mmmt) REVERT: e 64 MET cc_start: 0.7458 (mmp) cc_final: 0.7081 (mmp) REVERT: e 82 LYS cc_start: 0.8206 (mtmm) cc_final: 0.7894 (mtmt) REVERT: e 90 ASP cc_start: 0.8022 (t0) cc_final: 0.7765 (t0) REVERT: e 102 ARG cc_start: 0.8465 (ptp90) cc_final: 0.8225 (ptp90) REVERT: e 118 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8832 (pp) REVERT: e 120 LYS cc_start: 0.8498 (pptt) cc_final: 0.8051 (pptt) REVERT: e 122 LYS cc_start: 0.9082 (tptp) cc_final: 0.8764 (tptp) REVERT: e 133 ARG cc_start: 0.7846 (mmm160) cc_final: 0.7621 (tpm170) REVERT: e 134 LEU cc_start: 0.8445 (mm) cc_final: 0.8035 (mm) REVERT: e 142 ASP cc_start: 0.7992 (OUTLIER) cc_final: 0.7730 (t0) REVERT: e 147 LEU cc_start: 0.7446 (mt) cc_final: 0.6972 (mt) REVERT: e 153 ASP cc_start: 0.8340 (t0) cc_final: 0.8119 (t0) REVERT: e 207 ASP cc_start: 0.7291 (t0) cc_final: 0.6995 (t0) REVERT: e 212 GLN cc_start: 0.7447 (tm-30) cc_final: 0.6663 (tm-30) REVERT: e 223 ILE cc_start: 0.8031 (tp) cc_final: 0.7759 (tt) REVERT: e 287 PHE cc_start: 0.8255 (m-10) cc_final: 0.7775 (m-10) REVERT: e 304 GLU cc_start: 0.7225 (tm-30) cc_final: 0.6781 (tm-30) REVERT: e 305 ASN cc_start: 0.8500 (m-40) cc_final: 0.7622 (m110) REVERT: e 324 ARG cc_start: 0.7558 (ptt-90) cc_final: 0.7274 (ptt-90) REVERT: g 43 ASN cc_start: 0.8284 (t0) cc_final: 0.7901 (t0) REVERT: g 55 GLU cc_start: 0.6919 (pp20) cc_final: 0.5820 (pp20) REVERT: g 57 ASN cc_start: 0.8062 (m-40) cc_final: 0.7215 (m-40) REVERT: g 76 LYS cc_start: 0.8805 (mmtm) cc_final: 0.8160 (ttpt) REVERT: g 85 ASN cc_start: 0.8654 (m110) cc_final: 0.8431 (t0) REVERT: i 98 TYR cc_start: 0.8100 (p90) cc_final: 0.7845 (p90) REVERT: i 102 GLU cc_start: 0.6228 (OUTLIER) cc_final: 0.5943 (mm-30) REVERT: i 105 ARG cc_start: 0.6547 (mmm-85) cc_final: 0.5930 (mmm160) REVERT: i 124 TRP cc_start: 0.8841 (t60) cc_final: 0.8237 (t60) REVERT: i 128 PHE cc_start: 0.7859 (m-10) cc_final: 0.7656 (m-10) REVERT: i 136 ASN cc_start: 0.7716 (t0) cc_final: 0.7306 (t0) REVERT: i 224 ILE cc_start: 0.9057 (tp) cc_final: 0.8757 (tp) REVERT: i 237 ASN cc_start: 0.6971 (m-40) cc_final: 0.6740 (m-40) REVERT: i 239 GLN cc_start: 0.8563 (mt0) cc_final: 0.8209 (mm-40) REVERT: i 266 ARG cc_start: 0.7833 (tpp80) cc_final: 0.7584 (tpp80) REVERT: i 269 GLU cc_start: 0.8447 (tm-30) cc_final: 0.8206 (tm-30) REVERT: i 285 ARG cc_start: 0.7545 (tpp-160) cc_final: 0.7243 (tpp80) REVERT: i 291 ARG cc_start: 0.8211 (ttm110) cc_final: 0.7755 (ttm110) REVERT: i 293 TYR cc_start: 0.8235 (t80) cc_final: 0.7827 (t80) REVERT: i 327 TYR cc_start: 0.7959 (t80) cc_final: 0.7168 (t80) REVERT: i 331 MET cc_start: 0.8230 (tpt) cc_final: 0.7974 (mmm) REVERT: i 344 ASN cc_start: 0.8246 (t0) cc_final: 0.7930 (t0) REVERT: i 351 MET cc_start: 0.6790 (OUTLIER) cc_final: 0.6124 (mtp) REVERT: k 143 LEU cc_start: 0.7964 (mt) cc_final: 0.7707 (mt) REVERT: k 154 GLU cc_start: 0.7306 (tm-30) cc_final: 0.6907 (tm-30) REVERT: k 164 GLN cc_start: 0.7984 (pm20) cc_final: 0.7642 (pm20) REVERT: k 169 ASN cc_start: 0.8022 (t0) cc_final: 0.7787 (t0) REVERT: k 182 ASP cc_start: 0.7151 (t0) cc_final: 0.6113 (t0) REVERT: k 186 GLN cc_start: 0.8165 (mm-40) cc_final: 0.7697 (mm-40) REVERT: k 216 THR cc_start: 0.8296 (t) cc_final: 0.7881 (p) REVERT: k 219 GLU cc_start: 0.8407 (tt0) cc_final: 0.7690 (tt0) REVERT: k 221 GLU cc_start: 0.8543 (tp30) cc_final: 0.8215 (tp30) REVERT: k 300 GLU cc_start: 0.7546 (tt0) cc_final: 0.7275 (tt0) REVERT: k 324 GLU cc_start: 0.7528 (tm-30) cc_final: 0.7137 (tm-30) REVERT: m 34 TYR cc_start: 0.8465 (t80) cc_final: 0.8190 (t80) REVERT: m 38 LEU cc_start: 0.8827 (mm) cc_final: 0.8573 (mm) REVERT: m 40 GLU cc_start: 0.7226 (tt0) cc_final: 0.6949 (tt0) REVERT: m 52 ASN cc_start: 0.7455 (m-40) cc_final: 0.6653 (m-40) REVERT: m 54 ARG cc_start: 0.8478 (ptt90) cc_final: 0.8164 (ppt170) REVERT: m 55 GLU cc_start: 0.7277 (pp20) cc_final: 0.6664 (pp20) REVERT: m 87 LYS cc_start: 0.8465 (tttm) cc_final: 0.8264 (tttm) REVERT: o 34 TYR cc_start: 0.8395 (t80) cc_final: 0.8192 (t80) REVERT: o 39 GLN cc_start: 0.8135 (mt0) cc_final: 0.7738 (mt0) REVERT: o 43 ASN cc_start: 0.8044 (t0) cc_final: 0.7498 (t0) REVERT: o 45 GLN cc_start: 0.8736 (mp10) cc_final: 0.8116 (mp10) REVERT: o 50 ARG cc_start: 0.7165 (mmm160) cc_final: 0.6814 (mmm160) REVERT: o 62 ASP cc_start: 0.8087 (p0) cc_final: 0.7337 (p0) REVERT: o 64 ASN cc_start: 0.6201 (m110) cc_final: 0.5911 (m110) REVERT: o 76 LYS cc_start: 0.8389 (mmtt) cc_final: 0.7947 (mmtt) REVERT: o 80 ASN cc_start: 0.8620 (m110) cc_final: 0.7978 (m110) REVERT: o 87 LYS cc_start: 0.8101 (tmtt) cc_final: 0.7744 (tmtt) REVERT: q 40 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.7541 (pm20) REVERT: q 60 LYS cc_start: 0.7965 (mmmm) cc_final: 0.7665 (mmmm) REVERT: q 76 LYS cc_start: 0.8630 (mtpt) cc_final: 0.8161 (mmtt) REVERT: q 80 ASN cc_start: 0.8705 (m110) cc_final: 0.8347 (m110) REVERT: s 43 ASN cc_start: 0.8272 (m-40) cc_final: 0.7544 (m110) REVERT: s 60 LYS cc_start: 0.9165 (ptpt) cc_final: 0.7731 (ptpp) REVERT: u 50 ARG cc_start: 0.7803 (tpt90) cc_final: 0.7377 (tpt90) REVERT: u 56 ILE cc_start: 0.8433 (OUTLIER) cc_final: 0.7991 (tp) REVERT: Z 69 ILE cc_start: 0.8854 (mp) cc_final: 0.8625 (mm) REVERT: Z 71 THR cc_start: 0.8924 (t) cc_final: 0.8439 (p) REVERT: Z 78 ARG cc_start: 0.8165 (ttm-80) cc_final: 0.7781 (mtp85) REVERT: Z 85 LYS cc_start: 0.8666 (mttp) cc_final: 0.8375 (mttp) REVERT: Z 96 ARG cc_start: 0.7119 (tpp80) cc_final: 0.6593 (ttm-80) REVERT: Z 116 GLU cc_start: 0.7844 (tm-30) cc_final: 0.7280 (tm-30) REVERT: Z 133 ARG cc_start: 0.7550 (mtm110) cc_final: 0.7193 (mtm-85) REVERT: Z 134 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8225 (pp) REVERT: Z 137 LYS cc_start: 0.8505 (mmpt) cc_final: 0.8233 (mmpt) REVERT: Z 139 ILE cc_start: 0.8853 (mp) cc_final: 0.8633 (mp) REVERT: Z 142 ASP cc_start: 0.7695 (p0) cc_final: 0.7124 (p0) REVERT: Z 198 MET cc_start: 0.7797 (tmm) cc_final: 0.7165 (tmm) REVERT: Z 221 GLU cc_start: 0.7286 (tm-30) cc_final: 0.7014 (tm-30) REVERT: Z 237 ARG cc_start: 0.7876 (tmm-80) cc_final: 0.7515 (ttt90) REVERT: Z 243 GLN cc_start: 0.7115 (tp-100) cc_final: 0.6844 (tp-100) REVERT: Z 259 ARG cc_start: 0.7273 (tmm160) cc_final: 0.6674 (ttp80) REVERT: Z 274 GLU cc_start: 0.7710 (mm-30) cc_final: 0.7420 (mm-30) REVERT: Z 314 MET cc_start: 0.8172 (ttt) cc_final: 0.7620 (ttt) REVERT: Z 316 MET cc_start: 0.8218 (mtp) cc_final: 0.7830 (mmm) REVERT: b 119 GLU cc_start: 0.7821 (tm-30) cc_final: 0.7565 (tm-30) REVERT: b 133 LYS cc_start: 0.7705 (tptm) cc_final: 0.7278 (mmmm) REVERT: b 138 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7085 (mm-30) REVERT: b 201 MET cc_start: 0.7965 (tmm) cc_final: 0.7735 (tmm) REVERT: b 218 ARG cc_start: 0.7774 (mtm110) cc_final: 0.7450 (ttp-110) REVERT: b 221 GLU cc_start: 0.8005 (mm-30) cc_final: 0.7712 (mm-30) REVERT: b 222 GLU cc_start: 0.7954 (tp30) cc_final: 0.7105 (tp30) REVERT: b 245 GLU cc_start: 0.6418 (tt0) cc_final: 0.5908 (tt0) REVERT: b 258 ARG cc_start: 0.8026 (mtm-85) cc_final: 0.7441 (mtm-85) REVERT: b 262 GLN cc_start: 0.8282 (tp-100) cc_final: 0.7890 (tp40) REVERT: b 266 ARG cc_start: 0.8325 (ptp90) cc_final: 0.7797 (ptp90) REVERT: b 289 GLU cc_start: 0.7234 (tm-30) cc_final: 0.6920 (tm-30) REVERT: b 294 LYS cc_start: 0.8800 (tmtt) cc_final: 0.8497 (ttpp) REVERT: b 319 PRO cc_start: 0.8963 (Cg_endo) cc_final: 0.8721 (Cg_exo) REVERT: b 320 GLU cc_start: 0.8198 (tp30) cc_final: 0.7593 (tp30) REVERT: d 25 GLU cc_start: 0.6719 (OUTLIER) cc_final: 0.6124 (pp20) REVERT: d 27 GLU cc_start: 0.5636 (OUTLIER) cc_final: 0.5350 (mp0) REVERT: d 49 GLU cc_start: 0.7362 (tp30) cc_final: 0.7153 (tp30) REVERT: d 52 LEU cc_start: 0.8209 (tp) cc_final: 0.8001 (tp) REVERT: d 72 MET cc_start: 0.7581 (ppp) cc_final: 0.7297 (ppp) REVERT: d 78 ARG cc_start: 0.8349 (ttm-80) cc_final: 0.8018 (mmm-85) REVERT: d 87 LEU cc_start: 0.8823 (mt) cc_final: 0.8496 (mt) REVERT: d 102 ARG cc_start: 0.8364 (mtp-110) cc_final: 0.7872 (mtp-110) REVERT: d 116 GLU cc_start: 0.7267 (tm-30) cc_final: 0.6789 (tm-30) REVERT: d 134 LEU cc_start: 0.8396 (tp) cc_final: 0.7635 (tp) REVERT: d 135 ASP cc_start: 0.8042 (t70) cc_final: 0.7134 (t0) REVERT: d 139 ILE cc_start: 0.8894 (mm) cc_final: 0.8317 (mm) REVERT: d 241 GLN cc_start: 0.6923 (mp10) cc_final: 0.6309 (mp10) REVERT: d 254 ASP cc_start: 0.8126 (m-30) cc_final: 0.7887 (m-30) REVERT: d 255 TYR cc_start: 0.8545 (t80) cc_final: 0.7551 (t80) REVERT: d 256 GLU cc_start: 0.8095 (mm-30) cc_final: 0.7467 (mm-30) REVERT: d 294 TYR cc_start: 0.8528 (t80) cc_final: 0.8235 (t80) REVERT: d 316 MET cc_start: 0.8418 (mtm) cc_final: 0.8069 (mtm) REVERT: f 27 GLU cc_start: 0.7013 (mp0) cc_final: 0.6731 (mp0) REVERT: f 79 PHE cc_start: 0.9010 (m-80) cc_final: 0.8239 (m-80) REVERT: f 120 LYS cc_start: 0.8710 (ptpt) cc_final: 0.8433 (ptpt) REVERT: f 122 LYS cc_start: 0.8630 (tptp) cc_final: 0.8336 (tptp) REVERT: f 128 ARG cc_start: 0.7941 (ptm160) cc_final: 0.7430 (ttp-170) REVERT: f 152 ARG cc_start: 0.8394 (ttt90) cc_final: 0.7772 (ttt180) REVERT: f 198 MET cc_start: 0.6978 (tpt) cc_final: 0.6720 (tpp) REVERT: f 212 GLN cc_start: 0.7218 (tm-30) cc_final: 0.6459 (tm-30) REVERT: f 221 GLU cc_start: 0.6954 (tp30) cc_final: 0.6589 (tp30) REVERT: f 276 ASP cc_start: 0.7854 (m-30) cc_final: 0.7602 (m-30) REVERT: f 287 PHE cc_start: 0.8186 (m-10) cc_final: 0.7569 (m-10) REVERT: f 297 ILE cc_start: 0.8860 (tp) cc_final: 0.8648 (tp) REVERT: f 304 GLU cc_start: 0.7195 (tm-30) cc_final: 0.6765 (tm-30) REVERT: f 305 ASN cc_start: 0.8387 (m-40) cc_final: 0.7639 (m110) REVERT: h 34 TYR cc_start: 0.7659 (t80) cc_final: 0.7424 (t80) REVERT: h 39 GLN cc_start: 0.8305 (tt0) cc_final: 0.8092 (tm-30) REVERT: h 40 GLU cc_start: 0.8246 (tt0) cc_final: 0.7924 (tt0) REVERT: h 55 GLU cc_start: 0.7365 (pt0) cc_final: 0.6832 (pm20) REVERT: h 60 LYS cc_start: 0.8742 (mttp) cc_final: 0.8229 (mttm) REVERT: h 61 LYS cc_start: 0.8688 (mttp) cc_final: 0.8442 (mtmm) REVERT: j 105 ARG cc_start: 0.6750 (mmm-85) cc_final: 0.6285 (mmm-85) REVERT: j 203 ARG cc_start: 0.7636 (mtp85) cc_final: 0.6970 (mtp85) REVERT: j 217 GLN cc_start: 0.8246 (tm-30) cc_final: 0.7587 (tm-30) REVERT: j 218 ARG cc_start: 0.8178 (ttp80) cc_final: 0.7931 (tmm-80) REVERT: j 221 GLU cc_start: 0.7850 (tp30) cc_final: 0.7380 (tp30) REVERT: j 224 ILE cc_start: 0.9013 (tp) cc_final: 0.8732 (tp) REVERT: j 225 ARG cc_start: 0.7810 (ptp-110) cc_final: 0.7540 (ptp-110) REVERT: j 245 GLU cc_start: 0.8278 (mp0) cc_final: 0.7633 (mp0) REVERT: j 248 LYS cc_start: 0.8262 (pttp) cc_final: 0.8027 (pttp) REVERT: j 262 GLN cc_start: 0.8107 (mm110) cc_final: 0.7873 (mm-40) REVERT: j 263 GLN cc_start: 0.8394 (tm-30) cc_final: 0.7636 (tm-30) REVERT: j 324 GLU cc_start: 0.7656 (tt0) cc_final: 0.7260 (tt0) REVERT: j 351 MET cc_start: 0.6347 (tpt) cc_final: 0.4841 (tpt) REVERT: l 151 THR cc_start: 0.8362 (p) cc_final: 0.8112 (p) REVERT: l 155 ASN cc_start: 0.8065 (m110) cc_final: 0.7677 (m110) REVERT: l 164 GLN cc_start: 0.8130 (pm20) cc_final: 0.7803 (pm20) REVERT: l 165 TYR cc_start: 0.7191 (m-10) cc_final: 0.6435 (m-10) REVERT: l 184 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8283 (tp) REVERT: l 216 THR cc_start: 0.8158 (t) cc_final: 0.7815 (p) REVERT: l 218 ARG cc_start: 0.7442 (mtm110) cc_final: 0.7002 (ptp-110) REVERT: l 221 GLU cc_start: 0.8465 (tp30) cc_final: 0.8119 (tp30) REVERT: l 267 GLU cc_start: 0.7706 (tt0) cc_final: 0.7491 (tt0) REVERT: l 269 GLU cc_start: 0.8252 (tp30) cc_final: 0.8004 (tp30) REVERT: l 274 GLU cc_start: 0.7336 (tp30) cc_final: 0.5730 (tp30) REVERT: l 278 ARG cc_start: 0.7051 (mpt180) cc_final: 0.6693 (mpt180) REVERT: l 291 ARG cc_start: 0.7704 (ttp80) cc_final: 0.6842 (ttp80) REVERT: l 304 GLU cc_start: 0.7450 (tp30) cc_final: 0.7116 (tp30) REVERT: l 324 GLU cc_start: 0.7647 (tm-30) cc_final: 0.7261 (tm-30) REVERT: l 333 LYS cc_start: 0.8446 (ttmm) cc_final: 0.8070 (ttmm) REVERT: n 40 GLU cc_start: 0.7517 (tt0) cc_final: 0.7112 (tt0) REVERT: n 48 GLU cc_start: 0.7132 (tt0) cc_final: 0.6848 (tt0) REVERT: n 52 ASN cc_start: 0.7793 (m-40) cc_final: 0.7026 (m-40) REVERT: n 55 GLU cc_start: 0.7192 (pp20) cc_final: 0.6631 (pp20) REVERT: n 82 LEU cc_start: 0.8963 (mt) cc_final: 0.8713 (mt) REVERT: n 84 LYS cc_start: 0.8665 (OUTLIER) cc_final: 0.8416 (mmmm) REVERT: n 87 LYS cc_start: 0.8256 (tttp) cc_final: 0.8004 (tttp) REVERT: n 103 PHE cc_start: 0.8943 (t80) cc_final: 0.8686 (t80) REVERT: p 36 THR cc_start: 0.8755 (p) cc_final: 0.7784 (p) REVERT: p 39 GLN cc_start: 0.8177 (mt0) cc_final: 0.7857 (mt0) REVERT: p 40 GLU cc_start: 0.8004 (pt0) cc_final: 0.7630 (pt0) REVERT: p 42 ASN cc_start: 0.8186 (p0) cc_final: 0.7754 (p0) REVERT: p 43 ASN cc_start: 0.8110 (p0) cc_final: 0.7359 (p0) REVERT: p 45 GLN cc_start: 0.7475 (mt0) cc_final: 0.7221 (mt0) REVERT: p 50 ARG cc_start: 0.7674 (mpt180) cc_final: 0.7044 (mpt180) REVERT: p 52 ASN cc_start: 0.7559 (p0) cc_final: 0.7340 (p0) REVERT: p 62 ASP cc_start: 0.8608 (p0) cc_final: 0.8013 (p0) REVERT: p 64 ASN cc_start: 0.7180 (m-40) cc_final: 0.6149 (m-40) REVERT: p 76 LYS cc_start: 0.7874 (mtpp) cc_final: 0.7187 (mtpp) REVERT: p 80 ASN cc_start: 0.8477 (m110) cc_final: 0.7778 (m110) REVERT: p 84 LYS cc_start: 0.8466 (tppp) cc_final: 0.8195 (tppp) REVERT: r 80 ASN cc_start: 0.8814 (m110) cc_final: 0.8462 (m110) REVERT: t 39 GLN cc_start: 0.8680 (tp-100) cc_final: 0.7714 (tp-100) REVERT: t 43 ASN cc_start: 0.8457 (m-40) cc_final: 0.7541 (m110) REVERT: t 60 LYS cc_start: 0.9010 (ptpp) cc_final: 0.7417 (ptpp) REVERT: t 62 ASP cc_start: 0.7962 (p0) cc_final: 0.7675 (p0) REVERT: t 81 LEU cc_start: 0.9054 (mt) cc_final: 0.8837 (mt) REVERT: t 91 GLU cc_start: 0.7172 (mt-10) cc_final: 0.6945 (mt-10) REVERT: v 91 GLU cc_start: 0.7853 (pp20) cc_final: 0.7233 (tm-30) REVERT: M 44 LYS cc_start: 0.7961 (ptpp) cc_final: 0.7729 (ptpp) REVERT: M 69 ILE cc_start: 0.8818 (mp) cc_final: 0.7815 (mm) REVERT: M 71 THR cc_start: 0.8736 (t) cc_final: 0.8289 (p) REVERT: M 77 ASP cc_start: 0.8357 (p0) cc_final: 0.8048 (p0) REVERT: M 84 LYS cc_start: 0.8831 (mmtm) cc_final: 0.8450 (mmmt) REVERT: M 92 TYR cc_start: 0.8452 (p90) cc_final: 0.8216 (p90) REVERT: M 96 ARG cc_start: 0.6993 (tpp80) cc_final: 0.6336 (tpp80) REVERT: M 116 GLU cc_start: 0.7668 (tm-30) cc_final: 0.7304 (tm-30) REVERT: M 120 LYS cc_start: 0.8881 (tttm) cc_final: 0.8488 (ttmm) REVERT: M 134 LEU cc_start: 0.8592 (OUTLIER) cc_final: 0.8273 (pp) REVERT: M 139 ILE cc_start: 0.9027 (mp) cc_final: 0.8758 (mp) REVERT: M 198 MET cc_start: 0.8062 (tmm) cc_final: 0.7459 (tmm) REVERT: M 218 GLU cc_start: 0.6584 (tm-30) cc_final: 0.6176 (tm-30) REVERT: M 237 ARG cc_start: 0.7970 (tmm-80) cc_final: 0.7767 (ttt90) REVERT: M 249 LEU cc_start: 0.8834 (tp) cc_final: 0.8604 (tp) REVERT: M 271 MET cc_start: 0.8301 (ptt) cc_final: 0.7809 (ptt) REVERT: M 310 ASN cc_start: 0.7141 (p0) cc_final: 0.6231 (p0) REVERT: N 125 LYS cc_start: 0.7742 (mmmt) cc_final: 0.7467 (mmmt) REVERT: N 142 GLU cc_start: 0.6546 (tp30) cc_final: 0.6182 (tp30) REVERT: N 181 ASP cc_start: 0.7995 (p0) cc_final: 0.7509 (p0) REVERT: N 182 ASP cc_start: 0.7752 (m-30) cc_final: 0.7248 (m-30) REVERT: N 192 LEU cc_start: 0.8008 (tp) cc_final: 0.7652 (tt) REVERT: N 209 ARG cc_start: 0.8279 (ttm110) cc_final: 0.8036 (ttm110) REVERT: N 215 ASP cc_start: 0.7698 (t70) cc_final: 0.7423 (t70) REVERT: N 222 GLU cc_start: 0.7965 (tp30) cc_final: 0.7168 (tp30) REVERT: N 246 GLU cc_start: 0.7975 (pm20) cc_final: 0.7620 (pm20) REVERT: N 262 GLN cc_start: 0.8555 (tp-100) cc_final: 0.8206 (tp40) REVERT: N 266 ARG cc_start: 0.8278 (ptp90) cc_final: 0.7958 (ptp90) REVERT: N 288 GLU cc_start: 0.7796 (tp30) cc_final: 0.7012 (tp30) REVERT: N 291 ARG cc_start: 0.7798 (ttp-170) cc_final: 0.7223 (ttp-110) REVERT: N 320 GLU cc_start: 0.8150 (tp30) cc_final: 0.7855 (tp30) REVERT: N 321 ILE cc_start: 0.8967 (OUTLIER) cc_final: 0.8605 (tp) REVERT: N 324 GLU cc_start: 0.6969 (tm-30) cc_final: 0.6539 (tm-30) REVERT: N 339 ARG cc_start: 0.6497 (mpp-170) cc_final: 0.5900 (mpp-170) REVERT: N 345 ASP cc_start: 0.7143 (t0) cc_final: 0.6751 (t0) REVERT: O 24 LYS cc_start: 0.6876 (OUTLIER) cc_final: 0.6662 (mtmm) REVERT: O 39 ARG cc_start: 0.8666 (mpt180) cc_final: 0.8369 (mpt180) REVERT: O 40 ASP cc_start: 0.8659 (p0) cc_final: 0.6311 (t70) REVERT: O 41 ASP cc_start: 0.7758 (m-30) cc_final: 0.7263 (m-30) REVERT: O 72 MET cc_start: 0.7498 (ppp) cc_final: 0.7236 (ppp) REVERT: O 87 LEU cc_start: 0.8779 (mt) cc_final: 0.8432 (mt) REVERT: O 92 TYR cc_start: 0.8788 (p90) cc_final: 0.8304 (p90) REVERT: O 102 ARG cc_start: 0.8345 (mtp-110) cc_final: 0.7956 (mtp-110) REVERT: O 111 ASP cc_start: 0.7610 (t0) cc_final: 0.7228 (t0) REVERT: O 116 GLU cc_start: 0.7321 (tm-30) cc_final: 0.7058 (tm-30) REVERT: O 119 LEU cc_start: 0.8795 (tp) cc_final: 0.8589 (tp) REVERT: O 122 LYS cc_start: 0.8607 (mtmt) cc_final: 0.8327 (mtmt) REVERT: O 134 LEU cc_start: 0.8561 (tp) cc_final: 0.8121 (tp) REVERT: O 135 ASP cc_start: 0.7665 (t0) cc_final: 0.7096 (t0) REVERT: O 139 ILE cc_start: 0.8820 (mm) cc_final: 0.8379 (mm) REVERT: O 212 GLN cc_start: 0.7854 (tp40) cc_final: 0.7566 (tp40) REVERT: O 221 GLU cc_start: 0.7375 (tm-30) cc_final: 0.6717 (tm-30) REVERT: O 236 ARG cc_start: 0.8015 (tpp80) cc_final: 0.7722 (tpp80) REVERT: O 241 GLN cc_start: 0.7296 (mp10) cc_final: 0.6568 (mp10) REVERT: O 247 GLU cc_start: 0.6780 (pm20) cc_final: 0.5345 (pm20) REVERT: O 256 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7290 (mm-30) REVERT: O 304 GLU cc_start: 0.7547 (tm-30) cc_final: 0.7305 (tm-30) REVERT: O 321 ASP cc_start: 0.7666 (p0) cc_final: 0.7295 (p0) REVERT: P 64 MET cc_start: 0.7465 (mmp) cc_final: 0.7237 (mmp) REVERT: P 90 ASP cc_start: 0.8060 (t0) cc_final: 0.7555 (t0) REVERT: P 99 ASP cc_start: 0.7779 (t0) cc_final: 0.7328 (t0) REVERT: P 102 ARG cc_start: 0.8574 (ptp90) cc_final: 0.7801 (ptp90) REVERT: P 111 ASP cc_start: 0.8287 (t70) cc_final: 0.8025 (t70) REVERT: P 122 LYS cc_start: 0.9157 (tptp) cc_final: 0.8718 (tptp) REVERT: P 125 ASP cc_start: 0.8315 (m-30) cc_final: 0.8072 (m-30) REVERT: P 142 ASP cc_start: 0.7661 (t0) cc_final: 0.7390 (t0) REVERT: P 147 LEU cc_start: 0.7475 (mt) cc_final: 0.6997 (mt) REVERT: P 212 GLN cc_start: 0.7318 (tm-30) cc_final: 0.6637 (tm-30) REVERT: P 213 ILE cc_start: 0.8497 (mp) cc_final: 0.7972 (mp) REVERT: P 237 ARG cc_start: 0.7965 (tmm160) cc_final: 0.7455 (tmm160) REVERT: P 240 SER cc_start: 0.8618 (t) cc_final: 0.8386 (p) REVERT: P 248 LYS cc_start: 0.7807 (mttm) cc_final: 0.7589 (ttmm) REVERT: P 276 ASP cc_start: 0.8010 (m-30) cc_final: 0.7769 (m-30) REVERT: P 287 PHE cc_start: 0.8124 (m-10) cc_final: 0.7849 (m-10) REVERT: P 304 GLU cc_start: 0.7198 (tm-30) cc_final: 0.6608 (tm-30) REVERT: P 305 ASN cc_start: 0.8495 (m-40) cc_final: 0.7118 (m110) REVERT: Q 40 GLU cc_start: 0.8012 (tt0) cc_final: 0.7725 (tt0) REVERT: Q 43 ASN cc_start: 0.8326 (t0) cc_final: 0.7979 (t0) REVERT: Q 56 ILE cc_start: 0.8894 (mp) cc_final: 0.8688 (mm) REVERT: Q 60 LYS cc_start: 0.8801 (mttp) cc_final: 0.8339 (mttp) REVERT: Q 66 TYR cc_start: 0.8695 (p90) cc_final: 0.8106 (p90) REVERT: Q 78 LEU cc_start: 0.8552 (tp) cc_final: 0.8318 (tp) REVERT: Q 83 THR cc_start: 0.8963 (p) cc_final: 0.7802 (p) REVERT: Q 84 LYS cc_start: 0.8997 (mptt) cc_final: 0.8666 (mptt) REVERT: Q 89 VAL cc_start: 0.8836 (t) cc_final: 0.8635 (t) REVERT: R 101 LYS cc_start: 0.7629 (ttmt) cc_final: 0.7362 (tmmt) REVERT: R 124 TRP cc_start: 0.8916 (t60) cc_final: 0.8678 (t60) REVERT: R 133 LYS cc_start: 0.8313 (tppt) cc_final: 0.7674 (tppt) REVERT: R 149 MET cc_start: 0.8097 (OUTLIER) cc_final: 0.7890 (mtp) REVERT: R 153 ASP cc_start: 0.8263 (m-30) cc_final: 0.7834 (m-30) REVERT: R 192 LEU cc_start: 0.8579 (tp) cc_final: 0.8375 (tp) REVERT: R 203 ARG cc_start: 0.7931 (mtp85) cc_final: 0.7493 (mtp85) REVERT: R 217 GLN cc_start: 0.8018 (tm-30) cc_final: 0.7454 (tm-30) REVERT: R 221 GLU cc_start: 0.8117 (tp30) cc_final: 0.7612 (tp30) REVERT: R 224 ILE cc_start: 0.9071 (tp) cc_final: 0.8763 (tp) REVERT: R 233 LEU cc_start: 0.8883 (mp) cc_final: 0.8677 (mt) REVERT: R 263 GLN cc_start: 0.8179 (tm-30) cc_final: 0.7526 (tm-30) REVERT: R 266 ARG cc_start: 0.7667 (mpt-90) cc_final: 0.7244 (tpp80) REVERT: R 276 GLN cc_start: 0.8187 (tm-30) cc_final: 0.7666 (tm-30) REVERT: R 327 TYR cc_start: 0.7897 (t80) cc_final: 0.7493 (t80) REVERT: R 331 MET cc_start: 0.8032 (mmm) cc_final: 0.7769 (mmm) REVERT: R 345 ASP cc_start: 0.7662 (p0) cc_final: 0.7415 (p0) REVERT: R 349 ASN cc_start: 0.7435 (OUTLIER) cc_final: 0.7214 (p0) REVERT: S 133 LYS cc_start: 0.8409 (tmmt) cc_final: 0.8104 (tmmt) REVERT: S 149 MET cc_start: 0.7475 (mpp) cc_final: 0.7275 (mpp) REVERT: S 151 THR cc_start: 0.8115 (p) cc_final: 0.7830 (p) REVERT: S 155 ASN cc_start: 0.7838 (m110) cc_final: 0.7494 (m110) REVERT: S 172 LYS cc_start: 0.8747 (tptm) cc_final: 0.8537 (tptm) REVERT: S 207 GLU cc_start: 0.7818 (tt0) cc_final: 0.7541 (tt0) REVERT: S 221 GLU cc_start: 0.8483 (tp30) cc_final: 0.8232 (tp30) REVERT: S 227 TYR cc_start: 0.8406 (m-10) cc_final: 0.8124 (m-80) REVERT: S 258 ARG cc_start: 0.7146 (mtm-85) cc_final: 0.6844 (ptt-90) REVERT: S 259 GLU cc_start: 0.6954 (mp0) cc_final: 0.6417 (mp0) REVERT: S 274 GLU cc_start: 0.7282 (tp30) cc_final: 0.7073 (tp30) REVERT: S 282 GLN cc_start: 0.8337 (mm-40) cc_final: 0.8016 (mm-40) REVERT: S 296 GLN cc_start: 0.8036 (tp40) cc_final: 0.7486 (tp40) REVERT: S 324 GLU cc_start: 0.7620 (tm-30) cc_final: 0.7202 (tm-30) REVERT: S 333 LYS cc_start: 0.8504 (tttm) cc_final: 0.7924 (ttmm) REVERT: S 344 ASN cc_start: 0.7496 (t0) cc_final: 0.7228 (t0) REVERT: S 351 MET cc_start: 0.5942 (OUTLIER) cc_final: 0.5575 (mtt) REVERT: T 34 TYR cc_start: 0.8755 (t80) cc_final: 0.8468 (t80) REVERT: T 38 LEU cc_start: 0.8894 (mt) cc_final: 0.8629 (mt) REVERT: T 40 GLU cc_start: 0.7834 (tp30) cc_final: 0.7434 (tp30) REVERT: T 52 ASN cc_start: 0.8000 (m-40) cc_final: 0.7174 (m-40) REVERT: T 55 GLU cc_start: 0.7420 (pp20) cc_final: 0.6748 (pp20) REVERT: T 84 LYS cc_start: 0.8433 (mmmt) cc_final: 0.8174 (mmmm) REVERT: T 89 VAL cc_start: 0.8666 (OUTLIER) cc_final: 0.8254 (m) REVERT: T 109 MET cc_start: 0.7487 (ptm) cc_final: 0.7170 (ptm) REVERT: U 43 ASN cc_start: 0.8224 (t0) cc_final: 0.7757 (t0) REVERT: U 82 LEU cc_start: 0.8744 (mt) cc_final: 0.8541 (mt) REVERT: V 50 ARG cc_start: 0.7890 (OUTLIER) cc_final: 0.6819 (tmm160) REVERT: V 52 ASN cc_start: 0.8218 (t0) cc_final: 0.7536 (t0) REVERT: V 58 VAL cc_start: 0.7361 (OUTLIER) cc_final: 0.7145 (t) REVERT: V 80 ASN cc_start: 0.8592 (m110) cc_final: 0.8325 (m110) REVERT: V 103 PHE cc_start: 0.8468 (t80) cc_final: 0.8126 (t80) REVERT: W 43 ASN cc_start: 0.8185 (m110) cc_final: 0.7756 (m110) REVERT: W 87 LYS cc_start: 0.8559 (tppp) cc_final: 0.8092 (tppp) REVERT: X 50 ARG cc_start: 0.7051 (ttp80) cc_final: 0.6636 (ttp80) REVERT: X 70 ILE cc_start: 0.7430 (mt) cc_final: 0.6625 (mt) outliers start: 308 outliers final: 200 residues processed: 3552 average time/residue: 0.7151 time to fit residues: 4156.7829 Evaluate side-chains 3626 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 3400 time to evaluate : 6.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain C residue 15 VAL Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 243 GLN Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 86 ASP Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 190 SER Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 261 GLU Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 89 VAL Chi-restraints excluded: chain I residue 102 ILE Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 39 GLN Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 270 ILE Chi-restraints excluded: chain Y residue 308 SER Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain a residue 91 ILE Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 321 ILE Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain a residue 352 VAL Chi-restraints excluded: chain c residue 24 LYS Chi-restraints excluded: chain c residue 25 GLU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 118 LEU Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 79 ASP Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 102 GLU Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 129 ILE Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 184 LEU Chi-restraints excluded: chain i residue 222 GLU Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 328 ILE Chi-restraints excluded: chain i residue 346 LYS Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain i residue 351 MET Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 190 SER Chi-restraints excluded: chain k residue 233 LEU Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 274 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 282 GLN Chi-restraints excluded: chain k residue 338 THR Chi-restraints excluded: chain k residue 350 LEU Chi-restraints excluded: chain k residue 352 VAL Chi-restraints excluded: chain m residue 41 VAL Chi-restraints excluded: chain m residue 57 ASN Chi-restraints excluded: chain m residue 82 LEU Chi-restraints excluded: chain m residue 103 PHE Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain q residue 40 GLU Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain q residue 59 THR Chi-restraints excluded: chain s residue 81 LEU Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 87 LYS Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 190 SER Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 112 ILE Chi-restraints excluded: chain d residue 130 GLU Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain f residue 82 LYS Chi-restraints excluded: chain f residue 118 LEU Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 155 LEU Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 240 SER Chi-restraints excluded: chain f residue 258 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 57 ASN Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain h residue 91 GLU Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 328 ILE Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain l residue 184 LEU Chi-restraints excluded: chain l residue 203 ARG Chi-restraints excluded: chain l residue 204 ILE Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 338 THR Chi-restraints excluded: chain l residue 346 LYS Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 84 LYS Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 54 ARG Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 134 LEU Chi-restraints excluded: chain M residue 147 LEU Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain N residue 92 TRP Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 107 VAL Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 183 SER Chi-restraints excluded: chain N residue 253 ASP Chi-restraints excluded: chain N residue 321 ILE Chi-restraints excluded: chain N residue 349 ASN Chi-restraints excluded: chain O residue 24 LYS Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 27 GLU Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 114 GLN Chi-restraints excluded: chain O residue 118 LEU Chi-restraints excluded: chain O residue 257 VAL Chi-restraints excluded: chain O residue 261 LEU Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 313 VAL Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 79 ASP Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 149 MET Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 280 ASN Chi-restraints excluded: chain R residue 328 ILE Chi-restraints excluded: chain R residue 332 GLU Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain R residue 351 MET Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 204 ILE Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 346 LYS Chi-restraints excluded: chain S residue 349 ASN Chi-restraints excluded: chain S residue 351 MET Chi-restraints excluded: chain S residue 352 VAL Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 67 THR Chi-restraints excluded: chain T residue 89 VAL Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain W residue 67 THR Chi-restraints excluded: chain X residue 37 PHE Chi-restraints excluded: chain X residue 39 GLN Chi-restraints excluded: chain X residue 58 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 425 optimal weight: 0.0770 chunk 237 optimal weight: 1.9990 chunk 637 optimal weight: 1.9990 chunk 521 optimal weight: 3.9990 chunk 211 optimal weight: 110.0000 chunk 767 optimal weight: 2.9990 chunk 829 optimal weight: 10.0000 chunk 683 optimal weight: 0.9980 chunk 761 optimal weight: 3.9990 chunk 261 optimal weight: 0.8980 chunk 615 optimal weight: 0.4980 overall best weight: 0.8940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 241 GLN A 267 GLN ** C 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 GLN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 260 ASN G 349 ASN ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 164 GLN a 237 ASN i 337 ASN k 302 GLN ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 45 GLN ** u 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 136 ASN ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 267 GLN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 162 ASN S 186 GLN ** W 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7458 moved from start: 0.2395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.883 70385 Z= 0.338 Angle : 0.721 29.007 95107 Z= 0.382 Chirality : 0.047 0.207 10792 Planarity : 0.005 0.086 12405 Dihedral : 6.790 64.367 9806 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 13.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.97 % Favored : 93.03 % Rotamer: Outliers : 5.16 % Allowed : 19.93 % Favored : 74.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.64 (0.09), residues: 8570 helix: 1.21 (0.08), residues: 4266 sheet: -1.18 (0.15), residues: 1166 loop : -2.51 (0.10), residues: 3138 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP N 92 HIS 0.004 0.001 HIS A 53 PHE 0.029 0.002 PHE T 103 TYR 0.030 0.002 TYR Z 92 ARG 0.010 0.001 ARG D 39 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3841 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 3456 time to evaluate : 6.100 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 39 ARG cc_start: 0.8214 (tmt170) cc_final: 0.7807 (tmt170) REVERT: A 71 THR cc_start: 0.8772 (t) cc_final: 0.8380 (p) REVERT: A 77 ASP cc_start: 0.8690 (p0) cc_final: 0.8395 (p0) REVERT: A 95 TRP cc_start: 0.8341 (p-90) cc_final: 0.8052 (p-90) REVERT: A 97 ILE cc_start: 0.8329 (pt) cc_final: 0.8119 (pt) REVERT: A 104 TYR cc_start: 0.8686 (t80) cc_final: 0.8455 (t80) REVERT: A 116 GLU cc_start: 0.8013 (tm-30) cc_final: 0.7353 (tm-30) REVERT: A 198 MET cc_start: 0.8272 (tmm) cc_final: 0.7600 (tmm) REVERT: A 209 ARG cc_start: 0.6964 (mmm160) cc_final: 0.6747 (mmp-170) REVERT: A 218 GLU cc_start: 0.6494 (tm-30) cc_final: 0.6200 (tm-30) REVERT: A 230 GLU cc_start: 0.8266 (tm-30) cc_final: 0.7793 (tm-30) REVERT: A 259 ARG cc_start: 0.7185 (ttp80) cc_final: 0.6847 (ttp80) REVERT: A 283 PHE cc_start: 0.7636 (m-10) cc_final: 0.7227 (m-80) REVERT: A 314 MET cc_start: 0.7572 (ttt) cc_final: 0.7272 (ttt) REVERT: A 328 THR cc_start: 0.8027 (p) cc_final: 0.7822 (p) REVERT: B 142 GLU cc_start: 0.6980 (tp30) cc_final: 0.6541 (tp30) REVERT: B 143 LEU cc_start: 0.7382 (mt) cc_final: 0.6494 (mt) REVERT: B 149 MET cc_start: 0.7175 (mtp) cc_final: 0.6958 (mtp) REVERT: B 154 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6553 (mm-30) REVERT: B 166 ARG cc_start: 0.7738 (tpt170) cc_final: 0.7298 (tpt170) REVERT: B 181 ASP cc_start: 0.7972 (p0) cc_final: 0.7535 (p0) REVERT: B 182 ASP cc_start: 0.7268 (m-30) cc_final: 0.6691 (m-30) REVERT: B 192 LEU cc_start: 0.8193 (tp) cc_final: 0.7892 (tt) REVERT: B 222 GLU cc_start: 0.7868 (tp30) cc_final: 0.7184 (tp30) REVERT: B 237 ASN cc_start: 0.7847 (m-40) cc_final: 0.7428 (m-40) REVERT: B 262 GLN cc_start: 0.8482 (tp40) cc_final: 0.8139 (tp40) REVERT: B 276 GLN cc_start: 0.8139 (tm-30) cc_final: 0.7765 (tm-30) REVERT: B 289 GLU cc_start: 0.7186 (tm-30) cc_final: 0.6939 (tm-30) REVERT: B 315 TYR cc_start: 0.8831 (t80) cc_final: 0.8518 (t80) REVERT: B 320 GLU cc_start: 0.8308 (tp30) cc_final: 0.7820 (tp30) REVERT: B 344 ASN cc_start: 0.8621 (t0) cc_final: 0.8393 (t0) REVERT: B 345 ASP cc_start: 0.7822 (t0) cc_final: 0.7544 (t0) REVERT: B 351 MET cc_start: 0.4363 (ptm) cc_final: 0.3887 (ptm) REVERT: C 24 LYS cc_start: 0.7250 (OUTLIER) cc_final: 0.6595 (mtmm) REVERT: C 25 GLU cc_start: 0.6155 (OUTLIER) cc_final: 0.5949 (pp20) REVERT: C 49 GLU cc_start: 0.6880 (tp30) cc_final: 0.6615 (tp30) REVERT: C 55 LYS cc_start: 0.7953 (pptt) cc_final: 0.6443 (pptt) REVERT: C 63 LYS cc_start: 0.8676 (mmmt) cc_final: 0.8323 (mmmt) REVERT: C 72 MET cc_start: 0.7809 (ppp) cc_final: 0.7450 (ppp) REVERT: C 87 LEU cc_start: 0.8586 (mt) cc_final: 0.8296 (mt) REVERT: C 92 TYR cc_start: 0.8567 (p90) cc_final: 0.8173 (p90) REVERT: C 102 ARG cc_start: 0.6781 (ttp80) cc_final: 0.6385 (ttp80) REVERT: C 111 ASP cc_start: 0.7449 (m-30) cc_final: 0.7166 (t0) REVERT: C 114 GLN cc_start: 0.7916 (mt0) cc_final: 0.7450 (mt0) REVERT: C 116 GLU cc_start: 0.7187 (tm-30) cc_final: 0.6872 (tm-30) REVERT: C 133 ARG cc_start: 0.8122 (ptp90) cc_final: 0.7849 (ptp90) REVERT: C 135 ASP cc_start: 0.7253 (t0) cc_final: 0.6969 (t70) REVERT: C 139 ILE cc_start: 0.8879 (mm) cc_final: 0.8446 (mm) REVERT: C 214 ASN cc_start: 0.8488 (m-40) cc_final: 0.8080 (m-40) REVERT: C 221 GLU cc_start: 0.7430 (tm-30) cc_final: 0.6861 (tm-30) REVERT: C 236 ARG cc_start: 0.7983 (tpp80) cc_final: 0.7747 (tpp80) REVERT: C 237 ARG cc_start: 0.7462 (tmm-80) cc_final: 0.6918 (tmm-80) REVERT: C 243 GLN cc_start: 0.7308 (OUTLIER) cc_final: 0.7058 (tp40) REVERT: C 247 GLU cc_start: 0.6704 (OUTLIER) cc_final: 0.6355 (pm20) REVERT: C 274 GLU cc_start: 0.7977 (tp30) cc_final: 0.7530 (tp30) REVERT: C 293 PHE cc_start: 0.7541 (t80) cc_final: 0.7281 (t80) REVERT: C 294 TYR cc_start: 0.8552 (t80) cc_final: 0.8245 (t80) REVERT: C 321 ASP cc_start: 0.8000 (p0) cc_final: 0.7575 (p0) REVERT: D 24 LYS cc_start: 0.8387 (mmmt) cc_final: 0.8108 (mmmt) REVERT: D 36 LYS cc_start: 0.8234 (mtmm) cc_final: 0.7918 (mtmm) REVERT: D 64 MET cc_start: 0.7668 (mmp) cc_final: 0.7361 (mmp) REVERT: D 82 LYS cc_start: 0.8246 (mtmm) cc_final: 0.7953 (mtmt) REVERT: D 83 GLU cc_start: 0.7529 (tp30) cc_final: 0.6272 (tp30) REVERT: D 116 GLU cc_start: 0.7500 (OUTLIER) cc_final: 0.7291 (pm20) REVERT: D 119 LEU cc_start: 0.9111 (OUTLIER) cc_final: 0.8766 (tt) REVERT: D 121 ARG cc_start: 0.7698 (mmp80) cc_final: 0.7022 (mmp80) REVERT: D 122 LYS cc_start: 0.9100 (tptp) cc_final: 0.8585 (tptp) REVERT: D 125 ASP cc_start: 0.8287 (m-30) cc_final: 0.7791 (m-30) REVERT: D 133 ARG cc_start: 0.7993 (mmm160) cc_final: 0.7713 (tpm170) REVERT: D 204 GLU cc_start: 0.7438 (pt0) cc_final: 0.7117 (pp20) REVERT: D 207 ASP cc_start: 0.6581 (t0) cc_final: 0.5354 (t0) REVERT: D 208 VAL cc_start: 0.8698 (OUTLIER) cc_final: 0.7980 (p) REVERT: D 209 ARG cc_start: 0.7359 (mmm-85) cc_final: 0.6618 (mmm-85) REVERT: D 212 GLN cc_start: 0.7051 (tm-30) cc_final: 0.6533 (tm-30) REVERT: D 258 THR cc_start: 0.8278 (m) cc_final: 0.7952 (t) REVERT: D 259 ARG cc_start: 0.7893 (tmm-80) cc_final: 0.7482 (tmm-80) REVERT: D 271 MET cc_start: 0.8149 (OUTLIER) cc_final: 0.7942 (mtp) REVERT: D 287 PHE cc_start: 0.8031 (m-10) cc_final: 0.7760 (m-10) REVERT: D 297 ILE cc_start: 0.8702 (tp) cc_final: 0.8490 (tp) REVERT: E 34 TYR cc_start: 0.7731 (t80) cc_final: 0.7426 (t80) REVERT: E 40 GLU cc_start: 0.8363 (tt0) cc_final: 0.8047 (tt0) REVERT: E 50 ARG cc_start: 0.6892 (mtt-85) cc_final: 0.6370 (mtt-85) REVERT: E 55 GLU cc_start: 0.7356 (pp20) cc_final: 0.7125 (pp20) REVERT: E 60 LYS cc_start: 0.8709 (mttt) cc_final: 0.8332 (mttm) REVERT: E 85 ASN cc_start: 0.8774 (m-40) cc_final: 0.8563 (t0) REVERT: F 124 TRP cc_start: 0.8882 (t60) cc_final: 0.8340 (t60) REVERT: F 140 VAL cc_start: 0.8854 (m) cc_final: 0.8615 (p) REVERT: F 160 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7496 (tm-30) REVERT: F 190 SER cc_start: 0.8947 (p) cc_final: 0.8712 (t) REVERT: F 217 GLN cc_start: 0.7969 (tm-30) cc_final: 0.7361 (tm-30) REVERT: F 224 ILE cc_start: 0.8923 (tp) cc_final: 0.8674 (tp) REVERT: F 237 ASN cc_start: 0.6505 (m110) cc_final: 0.5974 (m-40) REVERT: F 238 PHE cc_start: 0.8211 (t80) cc_final: 0.7962 (t80) REVERT: F 239 GLN cc_start: 0.8356 (mt0) cc_final: 0.7871 (mm-40) REVERT: F 248 LYS cc_start: 0.7948 (pttp) cc_final: 0.7532 (pttp) REVERT: F 263 GLN cc_start: 0.8105 (tm-30) cc_final: 0.7471 (tm-30) REVERT: F 265 ILE cc_start: 0.8366 (OUTLIER) cc_final: 0.8130 (mt) REVERT: F 266 ARG cc_start: 0.7796 (tpp80) cc_final: 0.7291 (mmp80) REVERT: F 293 TYR cc_start: 0.8483 (t80) cc_final: 0.8176 (t80) REVERT: F 313 PRO cc_start: 0.7919 (Cg_exo) cc_final: 0.7706 (Cg_endo) REVERT: F 320 GLU cc_start: 0.7406 (mp0) cc_final: 0.7102 (mp0) REVERT: F 327 TYR cc_start: 0.7646 (t80) cc_final: 0.7426 (t80) REVERT: G 113 LYS cc_start: 0.8387 (mmmm) cc_final: 0.8106 (mmmm) REVERT: G 155 ASN cc_start: 0.8088 (m110) cc_final: 0.7597 (m110) REVERT: G 175 TYR cc_start: 0.7566 (m-80) cc_final: 0.7339 (m-10) REVERT: G 182 ASP cc_start: 0.6798 (t0) cc_final: 0.6257 (t0) REVERT: G 207 GLU cc_start: 0.7478 (tt0) cc_final: 0.7232 (tt0) REVERT: G 218 ARG cc_start: 0.7364 (ptp-110) cc_final: 0.6737 (ptt-90) REVERT: G 221 GLU cc_start: 0.8465 (tp30) cc_final: 0.7765 (tp30) REVERT: G 233 LEU cc_start: 0.8608 (mt) cc_final: 0.8079 (pt) REVERT: G 248 LYS cc_start: 0.6076 (mppt) cc_final: 0.5849 (mppt) REVERT: G 274 GLU cc_start: 0.7446 (tp30) cc_final: 0.7149 (tp30) REVERT: G 286 ILE cc_start: 0.7926 (mt) cc_final: 0.7693 (mm) REVERT: G 324 GLU cc_start: 0.7573 (tm-30) cc_final: 0.7014 (tm-30) REVERT: G 333 LYS cc_start: 0.8549 (ttmm) cc_final: 0.8249 (ttmm) REVERT: H 52 ASN cc_start: 0.8070 (m110) cc_final: 0.7515 (m-40) REVERT: H 54 ARG cc_start: 0.8062 (ppt170) cc_final: 0.7787 (ppt170) REVERT: H 55 GLU cc_start: 0.7968 (pt0) cc_final: 0.7421 (pp20) REVERT: H 61 LYS cc_start: 0.8320 (mptt) cc_final: 0.7879 (mmtm) REVERT: H 109 MET cc_start: 0.8250 (ppp) cc_final: 0.7800 (ppp) REVERT: I 39 GLN cc_start: 0.7989 (mt0) cc_final: 0.7601 (mt0) REVERT: I 43 ASN cc_start: 0.8009 (t0) cc_final: 0.7694 (t0) REVERT: I 56 ILE cc_start: 0.8601 (mm) cc_final: 0.8302 (mm) REVERT: I 80 ASN cc_start: 0.8631 (m-40) cc_final: 0.8081 (m-40) REVERT: I 86 VAL cc_start: 0.8772 (t) cc_final: 0.8549 (m) REVERT: I 103 PHE cc_start: 0.9013 (m-10) cc_final: 0.8643 (m-10) REVERT: J 74 ASP cc_start: 0.9015 (t0) cc_final: 0.8675 (t0) REVERT: J 76 LYS cc_start: 0.8479 (mmtt) cc_final: 0.8188 (mmtt) REVERT: J 80 ASN cc_start: 0.8600 (m110) cc_final: 0.8234 (m110) REVERT: K 54 ARG cc_start: 0.7169 (mtm110) cc_final: 0.6780 (mtm110) REVERT: K 106 TRP cc_start: 0.6740 (m100) cc_final: 0.6386 (m100) REVERT: L 34 TYR cc_start: 0.7987 (t80) cc_final: 0.7562 (t80) REVERT: L 50 ARG cc_start: 0.7160 (ttp80) cc_final: 0.6623 (ttp80) REVERT: L 62 ASP cc_start: 0.8955 (OUTLIER) cc_final: 0.8657 (p0) REVERT: Y 18 MET cc_start: 0.7299 (mmm) cc_final: 0.6805 (mmm) REVERT: Y 69 ILE cc_start: 0.8927 (mp) cc_final: 0.8691 (mm) REVERT: Y 71 THR cc_start: 0.9066 (t) cc_final: 0.8737 (p) REVERT: Y 77 ASP cc_start: 0.8643 (p0) cc_final: 0.8192 (p0) REVERT: Y 84 LYS cc_start: 0.8891 (mmmm) cc_final: 0.8654 (mmmm) REVERT: Y 85 LYS cc_start: 0.8493 (mttp) cc_final: 0.8105 (mttp) REVERT: Y 114 GLN cc_start: 0.8369 (mp10) cc_final: 0.7786 (mm-40) REVERT: Y 116 GLU cc_start: 0.7839 (tm-30) cc_final: 0.7165 (tm-30) REVERT: Y 125 ASP cc_start: 0.7534 (m-30) cc_final: 0.6955 (m-30) REVERT: Y 142 ASP cc_start: 0.7846 (p0) cc_final: 0.7368 (p0) REVERT: Y 198 MET cc_start: 0.7928 (tmm) cc_final: 0.7377 (tmm) REVERT: Y 218 GLU cc_start: 0.6326 (tm-30) cc_final: 0.5936 (tm-30) REVERT: Y 230 GLU cc_start: 0.8000 (tm-30) cc_final: 0.7537 (tm-30) REVERT: Y 244 GLU cc_start: 0.7258 (tt0) cc_final: 0.6878 (tt0) REVERT: Y 256 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7346 (mm-30) REVERT: Y 274 GLU cc_start: 0.7243 (mm-30) cc_final: 0.6578 (mm-30) REVERT: a 97 PHE cc_start: 0.6929 (m-80) cc_final: 0.6430 (m-80) REVERT: a 119 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7783 (tm-30) REVERT: a 192 LEU cc_start: 0.8288 (tp) cc_final: 0.7847 (tt) REVERT: a 222 GLU cc_start: 0.8119 (tp30) cc_final: 0.7236 (tp30) REVERT: a 288 GLU cc_start: 0.7616 (tp30) cc_final: 0.6971 (tp30) REVERT: a 289 GLU cc_start: 0.7298 (tm-30) cc_final: 0.7051 (tm-30) REVERT: a 320 GLU cc_start: 0.8476 (mm-30) cc_final: 0.8046 (tp30) REVERT: a 339 ARG cc_start: 0.7353 (mpt180) cc_final: 0.7151 (mpt180) REVERT: a 350 LEU cc_start: 0.7466 (OUTLIER) cc_final: 0.7162 (pp) REVERT: a 351 MET cc_start: 0.6000 (tpp) cc_final: 0.5366 (tpp) REVERT: c 1 MET cc_start: 0.0107 (ttt) cc_final: -0.0820 (ttt) REVERT: c 33 ARG cc_start: 0.6496 (tpt90) cc_final: 0.6114 (tpt90) REVERT: c 38 LEU cc_start: 0.8340 (tp) cc_final: 0.8087 (tp) REVERT: c 56 ILE cc_start: 0.8414 (mm) cc_final: 0.8061 (mm) REVERT: c 63 LYS cc_start: 0.8385 (mmmt) cc_final: 0.7940 (mmmt) REVERT: c 92 TYR cc_start: 0.8554 (p90) cc_final: 0.8146 (p90) REVERT: c 139 ILE cc_start: 0.8968 (mm) cc_final: 0.8629 (mm) REVERT: c 227 MET cc_start: 0.7784 (mmt) cc_final: 0.7448 (mtp) REVERT: c 230 GLU cc_start: 0.8295 (tm-30) cc_final: 0.7922 (tm-30) REVERT: c 231 ARG cc_start: 0.8039 (ptm160) cc_final: 0.7773 (ptp-170) REVERT: c 237 ARG cc_start: 0.7563 (ttp80) cc_final: 0.6939 (ttp80) REVERT: c 241 GLN cc_start: 0.7073 (OUTLIER) cc_final: 0.6612 (pm20) REVERT: c 274 GLU cc_start: 0.7678 (tp30) cc_final: 0.7262 (tp30) REVERT: c 281 LYS cc_start: 0.8295 (tmtt) cc_final: 0.7968 (tmtt) REVERT: c 288 SER cc_start: 0.8680 (t) cc_final: 0.8254 (p) REVERT: c 297 ILE cc_start: 0.8660 (tp) cc_final: 0.8429 (tp) REVERT: e 24 LYS cc_start: 0.8130 (mmmt) cc_final: 0.7896 (mmmt) REVERT: e 64 MET cc_start: 0.7430 (mmp) cc_final: 0.7052 (mmp) REVERT: e 90 ASP cc_start: 0.7971 (t0) cc_final: 0.7150 (t0) REVERT: e 102 ARG cc_start: 0.8385 (ptp90) cc_final: 0.8136 (ptp90) REVERT: e 118 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8830 (pp) REVERT: e 120 LYS cc_start: 0.8683 (pptt) cc_final: 0.8224 (pptt) REVERT: e 122 LYS cc_start: 0.9083 (tptp) cc_final: 0.8600 (tptp) REVERT: e 123 PHE cc_start: 0.8372 (t80) cc_final: 0.7877 (t80) REVERT: e 133 ARG cc_start: 0.7812 (mmm160) cc_final: 0.7357 (tpm170) REVERT: e 142 ASP cc_start: 0.8022 (OUTLIER) cc_final: 0.7761 (t0) REVERT: e 153 ASP cc_start: 0.8376 (t0) cc_final: 0.8090 (t0) REVERT: e 212 GLN cc_start: 0.7393 (tm-30) cc_final: 0.6941 (tm-30) REVERT: e 213 ILE cc_start: 0.8607 (mp) cc_final: 0.8342 (mp) REVERT: e 223 ILE cc_start: 0.8027 (tp) cc_final: 0.7765 (tt) REVERT: e 259 ARG cc_start: 0.7821 (tmm-80) cc_final: 0.7462 (tmm-80) REVERT: e 287 PHE cc_start: 0.8182 (m-10) cc_final: 0.7695 (m-10) REVERT: e 304 GLU cc_start: 0.7199 (tm-30) cc_final: 0.6808 (tm-30) REVERT: e 305 ASN cc_start: 0.8452 (m-40) cc_final: 0.7603 (m110) REVERT: e 324 ARG cc_start: 0.7522 (ptt-90) cc_final: 0.7300 (ptt-90) REVERT: g 43 ASN cc_start: 0.8251 (t0) cc_final: 0.7826 (t0) REVERT: g 55 GLU cc_start: 0.6891 (pp20) cc_final: 0.5875 (pp20) REVERT: g 57 ASN cc_start: 0.8028 (m-40) cc_final: 0.7232 (m-40) REVERT: g 60 LYS cc_start: 0.9041 (mtmt) cc_final: 0.8507 (mtmm) REVERT: g 76 LYS cc_start: 0.8763 (mmtm) cc_final: 0.8139 (ttpt) REVERT: g 78 LEU cc_start: 0.8544 (tp) cc_final: 0.8342 (tp) REVERT: g 84 LYS cc_start: 0.9205 (mmpt) cc_final: 0.8805 (mmpt) REVERT: g 85 ASN cc_start: 0.8684 (m110) cc_final: 0.8392 (t0) REVERT: i 98 TYR cc_start: 0.8256 (p90) cc_final: 0.7902 (p90) REVERT: i 124 TRP cc_start: 0.8628 (t60) cc_final: 0.8154 (t60) REVERT: i 136 ASN cc_start: 0.7515 (t0) cc_final: 0.7233 (t0) REVERT: i 140 VAL cc_start: 0.8712 (m) cc_final: 0.8396 (p) REVERT: i 158 ARG cc_start: 0.7960 (ttm-80) cc_final: 0.7490 (ttm-80) REVERT: i 169 ASN cc_start: 0.7330 (t0) cc_final: 0.6750 (p0) REVERT: i 172 LYS cc_start: 0.8731 (mtmm) cc_final: 0.8223 (mtmm) REVERT: i 185 ARG cc_start: 0.8043 (ttm110) cc_final: 0.7670 (ttp80) REVERT: i 224 ILE cc_start: 0.8971 (tp) cc_final: 0.8703 (tp) REVERT: i 239 GLN cc_start: 0.8555 (mt0) cc_final: 0.8273 (mm-40) REVERT: i 269 GLU cc_start: 0.8414 (tm-30) cc_final: 0.8193 (tm-30) REVERT: i 293 TYR cc_start: 0.8216 (t80) cc_final: 0.7774 (t80) REVERT: i 313 PRO cc_start: 0.7734 (Cg_exo) cc_final: 0.7283 (Cg_endo) REVERT: i 323 ARG cc_start: 0.7992 (mmt180) cc_final: 0.7761 (mmm-85) REVERT: i 327 TYR cc_start: 0.7840 (t80) cc_final: 0.7303 (t80) REVERT: i 331 MET cc_start: 0.8197 (tpt) cc_final: 0.7962 (mmm) REVERT: i 351 MET cc_start: 0.6772 (OUTLIER) cc_final: 0.6208 (mtp) REVERT: k 117 LEU cc_start: 0.8247 (mm) cc_final: 0.7936 (mt) REVERT: k 143 LEU cc_start: 0.8006 (mt) cc_final: 0.7794 (mt) REVERT: k 154 GLU cc_start: 0.7491 (OUTLIER) cc_final: 0.6920 (tm-30) REVERT: k 169 ASN cc_start: 0.7916 (t0) cc_final: 0.7647 (t0) REVERT: k 182 ASP cc_start: 0.6963 (t0) cc_final: 0.5845 (t0) REVERT: k 186 GLN cc_start: 0.8117 (mm-40) cc_final: 0.7630 (mm-40) REVERT: k 207 GLU cc_start: 0.7596 (tt0) cc_final: 0.7330 (tt0) REVERT: k 216 THR cc_start: 0.8266 (t) cc_final: 0.7853 (p) REVERT: k 219 GLU cc_start: 0.8315 (tt0) cc_final: 0.7621 (tt0) REVERT: k 221 GLU cc_start: 0.8556 (tp30) cc_final: 0.8155 (tp30) REVERT: k 227 TYR cc_start: 0.8672 (m-10) cc_final: 0.8337 (m-10) REVERT: k 259 GLU cc_start: 0.6999 (mp0) cc_final: 0.6422 (mp0) REVERT: k 276 GLN cc_start: 0.7983 (tp40) cc_final: 0.7772 (tp40) REVERT: k 291 ARG cc_start: 0.7997 (ttp-110) cc_final: 0.7794 (ttp-110) REVERT: k 296 GLN cc_start: 0.7865 (tp40) cc_final: 0.7303 (tp40) REVERT: k 324 GLU cc_start: 0.7491 (tm-30) cc_final: 0.7079 (tm-30) REVERT: m 40 GLU cc_start: 0.7363 (tt0) cc_final: 0.7061 (tt0) REVERT: m 47 ARG cc_start: 0.6928 (ttp80) cc_final: 0.6674 (ttp80) REVERT: m 52 ASN cc_start: 0.7439 (m-40) cc_final: 0.6722 (m-40) REVERT: m 55 GLU cc_start: 0.7385 (pp20) cc_final: 0.6758 (pp20) REVERT: m 60 LYS cc_start: 0.8058 (tppp) cc_final: 0.7302 (tppp) REVERT: m 61 LYS cc_start: 0.8284 (ttpp) cc_final: 0.7874 (ttpp) REVERT: o 43 ASN cc_start: 0.8043 (t0) cc_final: 0.7427 (t0) REVERT: o 45 GLN cc_start: 0.8745 (mp10) cc_final: 0.8119 (mp10) REVERT: o 76 LYS cc_start: 0.8401 (mmtt) cc_final: 0.7923 (mmtt) REVERT: o 80 ASN cc_start: 0.8676 (m110) cc_final: 0.8110 (m110) REVERT: o 87 LYS cc_start: 0.8104 (tmtt) cc_final: 0.7882 (tmtt) REVERT: q 40 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7529 (pm20) REVERT: q 60 LYS cc_start: 0.8128 (mmmm) cc_final: 0.7921 (mmmm) REVERT: q 76 LYS cc_start: 0.8614 (mtpt) cc_final: 0.8069 (mmtt) REVERT: q 80 ASN cc_start: 0.8669 (m110) cc_final: 0.8302 (m110) REVERT: s 43 ASN cc_start: 0.8066 (m-40) cc_final: 0.7411 (m110) REVERT: s 60 LYS cc_start: 0.8736 (ptpt) cc_final: 0.6514 (ptpp) REVERT: s 66 TYR cc_start: 0.7225 (p90) cc_final: 0.6962 (p90) REVERT: u 50 ARG cc_start: 0.7698 (tpt90) cc_final: 0.7165 (ttp80) REVERT: u 56 ILE cc_start: 0.8368 (OUTLIER) cc_final: 0.7697 (tp) REVERT: u 61 LYS cc_start: 0.8547 (ptpp) cc_final: 0.8209 (ptpp) REVERT: Z 1 MET cc_start: 0.4327 (ppp) cc_final: 0.3926 (ppp) REVERT: Z 69 ILE cc_start: 0.8848 (mp) cc_final: 0.8512 (mm) REVERT: Z 71 THR cc_start: 0.8994 (t) cc_final: 0.8533 (p) REVERT: Z 77 ASP cc_start: 0.8770 (p0) cc_final: 0.8442 (p0) REVERT: Z 78 ARG cc_start: 0.8215 (ttm-80) cc_final: 0.7897 (mtp85) REVERT: Z 85 LYS cc_start: 0.8675 (mttp) cc_final: 0.8405 (mttp) REVERT: Z 96 ARG cc_start: 0.6982 (tpp80) cc_final: 0.6474 (ttm-80) REVERT: Z 116 GLU cc_start: 0.7954 (tm-30) cc_final: 0.7437 (tm-30) REVERT: Z 133 ARG cc_start: 0.7639 (mtm110) cc_final: 0.7361 (mtm-85) REVERT: Z 137 LYS cc_start: 0.8522 (mmpt) cc_final: 0.8288 (mmpt) REVERT: Z 142 ASP cc_start: 0.7772 (p0) cc_final: 0.7225 (p0) REVERT: Z 198 MET cc_start: 0.7909 (tmm) cc_final: 0.7281 (tmm) REVERT: Z 218 GLU cc_start: 0.6368 (tm-30) cc_final: 0.6041 (tm-30) REVERT: Z 237 ARG cc_start: 0.7863 (tmm-80) cc_final: 0.7506 (ttt90) REVERT: Z 243 GLN cc_start: 0.7152 (tp-100) cc_final: 0.6828 (tp-100) REVERT: Z 259 ARG cc_start: 0.7201 (tmm160) cc_final: 0.6651 (ttp80) REVERT: Z 274 GLU cc_start: 0.7655 (mm-30) cc_final: 0.7454 (tm-30) REVERT: b 119 GLU cc_start: 0.7823 (tm-30) cc_final: 0.7575 (tm-30) REVERT: b 125 LYS cc_start: 0.7220 (mmmt) cc_final: 0.6924 (mmmm) REVERT: b 133 LYS cc_start: 0.7730 (tptm) cc_final: 0.7299 (mmmm) REVERT: b 166 ARG cc_start: 0.7374 (tpt-90) cc_final: 0.7058 (tpp-160) REVERT: b 221 GLU cc_start: 0.8023 (mm-30) cc_final: 0.7667 (mm-30) REVERT: b 222 GLU cc_start: 0.7963 (tp30) cc_final: 0.7123 (tp30) REVERT: b 245 GLU cc_start: 0.6393 (tt0) cc_final: 0.5414 (tt0) REVERT: b 266 ARG cc_start: 0.8299 (ptp90) cc_final: 0.7753 (ptp90) REVERT: b 288 GLU cc_start: 0.7525 (tp30) cc_final: 0.6930 (tp30) REVERT: b 294 LYS cc_start: 0.8784 (tmtt) cc_final: 0.8454 (ttpp) REVERT: b 320 GLU cc_start: 0.8248 (tp30) cc_final: 0.7644 (tp30) REVERT: b 332 GLU cc_start: 0.7743 (tm-30) cc_final: 0.7519 (tm-30) REVERT: d 25 GLU cc_start: 0.6755 (OUTLIER) cc_final: 0.6131 (pp20) REVERT: d 27 GLU cc_start: 0.5691 (OUTLIER) cc_final: 0.5411 (mp0) REVERT: d 39 ARG cc_start: 0.7969 (mtt90) cc_final: 0.7659 (mtt90) REVERT: d 72 MET cc_start: 0.7622 (ppp) cc_final: 0.7377 (ppp) REVERT: d 78 ARG cc_start: 0.8338 (ttm-80) cc_final: 0.8046 (mmm-85) REVERT: d 87 LEU cc_start: 0.8822 (mt) cc_final: 0.8510 (mt) REVERT: d 102 ARG cc_start: 0.8294 (mtp-110) cc_final: 0.8000 (mtm180) REVERT: d 111 ASP cc_start: 0.7757 (t0) cc_final: 0.7470 (t0) REVERT: d 116 GLU cc_start: 0.7270 (tm-30) cc_final: 0.6828 (tm-30) REVERT: d 135 ASP cc_start: 0.7817 (t70) cc_final: 0.7255 (t0) REVERT: d 139 ILE cc_start: 0.8863 (mm) cc_final: 0.8418 (mm) REVERT: d 241 GLN cc_start: 0.6903 (mp10) cc_final: 0.6225 (mp10) REVERT: d 256 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7322 (mm-30) REVERT: f 24 LYS cc_start: 0.8373 (mmmm) cc_final: 0.7956 (mmmm) REVERT: f 27 GLU cc_start: 0.6970 (mp0) cc_final: 0.6570 (mp0) REVERT: f 79 PHE cc_start: 0.9020 (m-80) cc_final: 0.8205 (m-80) REVERT: f 99 ASP cc_start: 0.7642 (t70) cc_final: 0.7388 (t70) REVERT: f 116 GLU cc_start: 0.7027 (OUTLIER) cc_final: 0.6312 (pm20) REVERT: f 120 LYS cc_start: 0.8703 (ptpt) cc_final: 0.8377 (ptpt) REVERT: f 122 LYS cc_start: 0.8596 (tptp) cc_final: 0.8266 (tptp) REVERT: f 127 LEU cc_start: 0.8499 (tp) cc_final: 0.8218 (mt) REVERT: f 128 ARG cc_start: 0.7921 (ptm160) cc_final: 0.7344 (ttp80) REVERT: f 152 ARG cc_start: 0.8375 (ttt90) cc_final: 0.7647 (ttt180) REVERT: f 206 VAL cc_start: 0.6950 (t) cc_final: 0.6259 (t) REVERT: f 207 ASP cc_start: 0.5734 (t0) cc_final: 0.5407 (t0) REVERT: f 212 GLN cc_start: 0.7242 (tm-30) cc_final: 0.6435 (tm-30) REVERT: f 221 GLU cc_start: 0.6767 (tp30) cc_final: 0.6482 (tp30) REVERT: f 232 GLU cc_start: 0.7817 (tp30) cc_final: 0.7442 (tp30) REVERT: f 276 ASP cc_start: 0.7855 (m-30) cc_final: 0.7639 (m-30) REVERT: f 287 PHE cc_start: 0.8173 (m-10) cc_final: 0.7728 (m-10) REVERT: f 297 ILE cc_start: 0.8810 (tp) cc_final: 0.8561 (tp) REVERT: f 304 GLU cc_start: 0.7182 (tm-30) cc_final: 0.6758 (tm-30) REVERT: f 305 ASN cc_start: 0.8425 (m-40) cc_final: 0.7700 (m110) REVERT: h 34 TYR cc_start: 0.7690 (t80) cc_final: 0.7444 (t80) REVERT: h 40 GLU cc_start: 0.8276 (tt0) cc_final: 0.7982 (tt0) REVERT: h 55 GLU cc_start: 0.7283 (pt0) cc_final: 0.6823 (pm20) REVERT: h 60 LYS cc_start: 0.8784 (mttp) cc_final: 0.8274 (mttm) REVERT: h 61 LYS cc_start: 0.8622 (mttp) cc_final: 0.8402 (mtmm) REVERT: j 154 GLU cc_start: 0.8362 (tp30) cc_final: 0.8091 (tp30) REVERT: j 203 ARG cc_start: 0.7594 (mtp85) cc_final: 0.6943 (mtp85) REVERT: j 217 GLN cc_start: 0.8229 (tm-30) cc_final: 0.7522 (tm-30) REVERT: j 221 GLU cc_start: 0.7849 (tp30) cc_final: 0.7345 (tp30) REVERT: j 224 ILE cc_start: 0.8987 (tp) cc_final: 0.8678 (tp) REVERT: j 239 GLN cc_start: 0.8406 (mt0) cc_final: 0.8097 (mm-40) REVERT: j 245 GLU cc_start: 0.8064 (mp0) cc_final: 0.7577 (mp0) REVERT: j 262 GLN cc_start: 0.8084 (mm110) cc_final: 0.7705 (mm-40) REVERT: j 263 GLN cc_start: 0.8354 (tm-30) cc_final: 0.7865 (tm-30) REVERT: j 285 ARG cc_start: 0.7559 (tpp-160) cc_final: 0.7345 (tpp80) REVERT: j 313 PRO cc_start: 0.8107 (Cg_exo) cc_final: 0.7829 (Cg_endo) REVERT: j 315 TYR cc_start: 0.8145 (t80) cc_final: 0.7882 (t80) REVERT: j 324 GLU cc_start: 0.7690 (tt0) cc_final: 0.7288 (tt0) REVERT: j 345 ASP cc_start: 0.7444 (p0) cc_final: 0.6947 (p0) REVERT: l 149 MET cc_start: 0.7431 (mpp) cc_final: 0.7124 (mpp) REVERT: l 151 THR cc_start: 0.8356 (p) cc_final: 0.8132 (p) REVERT: l 155 ASN cc_start: 0.8101 (m110) cc_final: 0.7702 (m110) REVERT: l 172 LYS cc_start: 0.8999 (tptt) cc_final: 0.8614 (tptp) REVERT: l 184 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8466 (tp) REVERT: l 203 ARG cc_start: 0.7158 (OUTLIER) cc_final: 0.6775 (tmt-80) REVERT: l 207 GLU cc_start: 0.7467 (tt0) cc_final: 0.7263 (tt0) REVERT: l 216 THR cc_start: 0.8158 (t) cc_final: 0.7774 (p) REVERT: l 217 GLN cc_start: 0.8339 (tt0) cc_final: 0.7699 (tm-30) REVERT: l 218 ARG cc_start: 0.7435 (mtm110) cc_final: 0.7088 (ptp-110) REVERT: l 221 GLU cc_start: 0.8395 (tp30) cc_final: 0.7978 (tp30) REVERT: l 269 GLU cc_start: 0.8267 (tp30) cc_final: 0.8052 (tp30) REVERT: l 274 GLU cc_start: 0.7168 (tp30) cc_final: 0.6706 (tp30) REVERT: l 304 GLU cc_start: 0.7431 (tp30) cc_final: 0.7069 (tp30) REVERT: l 324 GLU cc_start: 0.7560 (tm-30) cc_final: 0.7177 (tm-30) REVERT: l 333 LYS cc_start: 0.8502 (ttmm) cc_final: 0.8092 (ttmm) REVERT: l 351 MET cc_start: 0.7696 (tmm) cc_final: 0.7482 (ppp) REVERT: n 40 GLU cc_start: 0.7512 (tt0) cc_final: 0.7179 (tt0) REVERT: n 52 ASN cc_start: 0.7682 (m-40) cc_final: 0.7001 (m-40) REVERT: n 54 ARG cc_start: 0.8265 (ppt170) cc_final: 0.8043 (ppt170) REVERT: n 55 GLU cc_start: 0.7264 (pp20) cc_final: 0.6551 (pp20) REVERT: n 69 TYR cc_start: 0.8626 (m-80) cc_final: 0.8385 (m-10) REVERT: n 82 LEU cc_start: 0.8953 (mt) cc_final: 0.8746 (mt) REVERT: n 84 LYS cc_start: 0.8625 (OUTLIER) cc_final: 0.8414 (mmmm) REVERT: n 103 PHE cc_start: 0.8931 (t80) cc_final: 0.8726 (t80) REVERT: n 109 MET cc_start: 0.6593 (ptt) cc_final: 0.6374 (ptt) REVERT: p 36 THR cc_start: 0.8739 (p) cc_final: 0.7776 (p) REVERT: p 40 GLU cc_start: 0.8030 (pt0) cc_final: 0.7578 (pt0) REVERT: p 42 ASN cc_start: 0.8129 (p0) cc_final: 0.7669 (p0) REVERT: p 43 ASN cc_start: 0.8075 (p0) cc_final: 0.7434 (p0) REVERT: p 45 GLN cc_start: 0.7368 (mt0) cc_final: 0.7124 (mt0) REVERT: p 52 ASN cc_start: 0.7607 (p0) cc_final: 0.7233 (p0) REVERT: p 62 ASP cc_start: 0.8712 (p0) cc_final: 0.8072 (p0) REVERT: p 64 ASN cc_start: 0.7103 (m-40) cc_final: 0.6728 (m-40) REVERT: p 76 LYS cc_start: 0.7863 (mtpp) cc_final: 0.7166 (mtpp) REVERT: p 80 ASN cc_start: 0.8496 (m110) cc_final: 0.7978 (m110) REVERT: p 84 LYS cc_start: 0.8471 (tppp) cc_final: 0.8244 (tppp) REVERT: t 39 GLN cc_start: 0.8694 (tp-100) cc_final: 0.7767 (tp-100) REVERT: t 43 ASN cc_start: 0.8384 (m-40) cc_final: 0.7469 (m110) REVERT: t 59 THR cc_start: 0.8334 (m) cc_final: 0.7854 (p) REVERT: t 62 ASP cc_start: 0.7904 (p0) cc_final: 0.7487 (p0) REVERT: t 81 LEU cc_start: 0.9012 (mt) cc_final: 0.8810 (mt) REVERT: t 87 LYS cc_start: 0.8446 (tppp) cc_final: 0.7917 (tmtt) REVERT: v 50 ARG cc_start: 0.7367 (ttp80) cc_final: 0.6974 (ttp80) REVERT: M 18 MET cc_start: 0.7235 (mmt) cc_final: 0.6849 (mmm) REVERT: M 40 ASP cc_start: 0.4859 (m-30) cc_final: 0.3702 (m-30) REVERT: M 69 ILE cc_start: 0.8764 (mp) cc_final: 0.8221 (mm) REVERT: M 71 THR cc_start: 0.8757 (t) cc_final: 0.8305 (p) REVERT: M 77 ASP cc_start: 0.8400 (p0) cc_final: 0.8162 (p0) REVERT: M 84 LYS cc_start: 0.8821 (mmtm) cc_final: 0.8451 (mmmt) REVERT: M 96 ARG cc_start: 0.6859 (tpp80) cc_final: 0.6076 (tpp80) REVERT: M 116 GLU cc_start: 0.7685 (tm-30) cc_final: 0.7259 (tm-30) REVERT: M 120 LYS cc_start: 0.8789 (tttm) cc_final: 0.8474 (ttmm) REVERT: M 198 MET cc_start: 0.8057 (tmm) cc_final: 0.7422 (tmm) REVERT: M 211 LYS cc_start: 0.8701 (ttpt) cc_final: 0.8465 (ttmm) REVERT: M 218 GLU cc_start: 0.6413 (tm-30) cc_final: 0.6011 (tm-30) REVERT: M 271 MET cc_start: 0.8321 (ptt) cc_final: 0.7805 (ptt) REVERT: N 142 GLU cc_start: 0.6528 (tp30) cc_final: 0.6175 (tp30) REVERT: N 181 ASP cc_start: 0.7995 (p0) cc_final: 0.7417 (p0) REVERT: N 182 ASP cc_start: 0.7691 (m-30) cc_final: 0.7142 (m-30) REVERT: N 186 GLN cc_start: 0.8239 (tp40) cc_final: 0.7952 (tp40) REVERT: N 215 ASP cc_start: 0.7774 (t70) cc_final: 0.7393 (t70) REVERT: N 217 GLN cc_start: 0.7727 (mm110) cc_final: 0.7430 (mm-40) REVERT: N 222 GLU cc_start: 0.7941 (tp30) cc_final: 0.7126 (tp30) REVERT: N 262 GLN cc_start: 0.8467 (tp-100) cc_final: 0.8078 (tp40) REVERT: N 266 ARG cc_start: 0.8283 (ptp90) cc_final: 0.7722 (ptp90) REVERT: N 288 GLU cc_start: 0.7786 (tp30) cc_final: 0.7064 (tp30) REVERT: N 291 ARG cc_start: 0.7756 (ttp-170) cc_final: 0.7260 (ttp80) REVERT: N 308 PHE cc_start: 0.8766 (t80) cc_final: 0.8548 (t80) REVERT: N 320 GLU cc_start: 0.8198 (tp30) cc_final: 0.7997 (tp30) REVERT: N 321 ILE cc_start: 0.8877 (OUTLIER) cc_final: 0.8542 (tp) REVERT: N 324 GLU cc_start: 0.6834 (tm-30) cc_final: 0.6498 (tm-30) REVERT: N 339 ARG cc_start: 0.6432 (mpp-170) cc_final: 0.6111 (mpp-170) REVERT: N 345 ASP cc_start: 0.7072 (t0) cc_final: 0.6688 (t0) REVERT: N 351 MET cc_start: 0.7769 (OUTLIER) cc_final: 0.7345 (ttm) REVERT: O 24 LYS cc_start: 0.6876 (OUTLIER) cc_final: 0.6321 (mtmm) REVERT: O 40 ASP cc_start: 0.8574 (p0) cc_final: 0.6005 (t70) REVERT: O 41 ASP cc_start: 0.7798 (m-30) cc_final: 0.7191 (m-30) REVERT: O 72 MET cc_start: 0.7617 (ppp) cc_final: 0.7253 (ppp) REVERT: O 87 LEU cc_start: 0.8739 (mt) cc_final: 0.8370 (mt) REVERT: O 92 TYR cc_start: 0.8729 (p90) cc_final: 0.8308 (p90) REVERT: O 102 ARG cc_start: 0.8306 (mtp-110) cc_final: 0.7884 (mtp-110) REVERT: O 111 ASP cc_start: 0.7638 (t0) cc_final: 0.7114 (t0) REVERT: O 116 GLU cc_start: 0.7353 (tm-30) cc_final: 0.7082 (tm-30) REVERT: O 134 LEU cc_start: 0.8508 (tp) cc_final: 0.8015 (tp) REVERT: O 135 ASP cc_start: 0.7696 (t0) cc_final: 0.7103 (t0) REVERT: O 139 ILE cc_start: 0.8828 (mm) cc_final: 0.8346 (mm) REVERT: O 212 GLN cc_start: 0.7790 (tp40) cc_final: 0.7498 (tp40) REVERT: O 214 ASN cc_start: 0.8518 (m-40) cc_final: 0.8162 (m-40) REVERT: O 221 GLU cc_start: 0.7230 (tm-30) cc_final: 0.6552 (tm-30) REVERT: O 237 ARG cc_start: 0.7525 (tmm-80) cc_final: 0.7043 (tmm-80) REVERT: O 247 GLU cc_start: 0.6673 (OUTLIER) cc_final: 0.6191 (pm20) REVERT: O 256 GLU cc_start: 0.7861 (mm-30) cc_final: 0.7340 (mm-30) REVERT: O 267 GLN cc_start: 0.8194 (mm110) cc_final: 0.7953 (mm-40) REVERT: O 293 PHE cc_start: 0.7315 (t80) cc_final: 0.6952 (t80) REVERT: O 299 SER cc_start: 0.8631 (t) cc_final: 0.8111 (p) REVERT: O 304 GLU cc_start: 0.7497 (tm-30) cc_final: 0.7280 (tm-30) REVERT: O 314 MET cc_start: 0.7825 (ttm) cc_final: 0.7425 (ttt) REVERT: P 90 ASP cc_start: 0.8071 (t0) cc_final: 0.7579 (t0) REVERT: P 99 ASP cc_start: 0.7636 (t0) cc_final: 0.7298 (t0) REVERT: P 111 ASP cc_start: 0.8049 (t70) cc_final: 0.7694 (t0) REVERT: P 121 ARG cc_start: 0.7836 (mmp80) cc_final: 0.6977 (mmp80) REVERT: P 122 LYS cc_start: 0.9152 (tptp) cc_final: 0.8750 (tptp) REVERT: P 125 ASP cc_start: 0.8316 (m-30) cc_final: 0.7734 (m-30) REVERT: P 142 ASP cc_start: 0.7659 (t0) cc_final: 0.7375 (t0) REVERT: P 147 LEU cc_start: 0.7559 (mt) cc_final: 0.7186 (mt) REVERT: P 212 GLN cc_start: 0.7350 (tm-30) cc_final: 0.6682 (tm-30) REVERT: P 213 ILE cc_start: 0.8356 (mp) cc_final: 0.7845 (mp) REVERT: P 259 ARG cc_start: 0.7903 (tmm-80) cc_final: 0.7493 (tmm-80) REVERT: P 267 GLN cc_start: 0.8511 (mm110) cc_final: 0.8305 (mm110) REVERT: P 276 ASP cc_start: 0.7988 (m-30) cc_final: 0.7757 (m-30) REVERT: P 287 PHE cc_start: 0.8042 (m-10) cc_final: 0.7812 (m-10) REVERT: P 304 GLU cc_start: 0.7202 (tm-30) cc_final: 0.6655 (tm-30) REVERT: P 305 ASN cc_start: 0.8548 (m-40) cc_final: 0.7238 (m110) REVERT: Q 40 GLU cc_start: 0.8074 (tt0) cc_final: 0.7843 (tt0) REVERT: Q 43 ASN cc_start: 0.8283 (t0) cc_final: 0.8021 (t0) REVERT: Q 56 ILE cc_start: 0.8930 (mp) cc_final: 0.8664 (mm) REVERT: Q 60 LYS cc_start: 0.8805 (mttp) cc_final: 0.8523 (mttm) REVERT: Q 61 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.8332 (mtmm) REVERT: Q 83 THR cc_start: 0.8820 (p) cc_final: 0.7675 (p) REVERT: Q 84 LYS cc_start: 0.8943 (mptt) cc_final: 0.8659 (mptt) REVERT: Q 89 VAL cc_start: 0.8817 (t) cc_final: 0.8615 (t) REVERT: R 104 GLU cc_start: 0.7818 (mm-30) cc_final: 0.7337 (mm-30) REVERT: R 124 TRP cc_start: 0.8894 (t60) cc_final: 0.8641 (t60) REVERT: R 133 LYS cc_start: 0.8331 (tppt) cc_final: 0.7751 (tppt) REVERT: R 149 MET cc_start: 0.8075 (OUTLIER) cc_final: 0.7869 (mtp) REVERT: R 153 ASP cc_start: 0.8239 (m-30) cc_final: 0.7860 (m-30) REVERT: R 192 LEU cc_start: 0.8572 (tp) cc_final: 0.8270 (tt) REVERT: R 217 GLN cc_start: 0.8041 (tm-30) cc_final: 0.7566 (tm-30) REVERT: R 219 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7584 (tm-30) REVERT: R 224 ILE cc_start: 0.9019 (tp) cc_final: 0.8724 (tp) REVERT: R 237 ASN cc_start: 0.7004 (m110) cc_final: 0.6704 (m-40) REVERT: R 238 PHE cc_start: 0.8115 (t80) cc_final: 0.7781 (t80) REVERT: R 263 GLN cc_start: 0.8133 (tm-30) cc_final: 0.7661 (tm-30) REVERT: R 266 ARG cc_start: 0.7559 (mpt-90) cc_final: 0.7223 (tpp80) REVERT: R 276 GLN cc_start: 0.8109 (tm-30) cc_final: 0.7547 (tm-30) REVERT: R 327 TYR cc_start: 0.7767 (t80) cc_final: 0.7440 (t80) REVERT: S 133 LYS cc_start: 0.8377 (tmmt) cc_final: 0.7961 (tmmt) REVERT: S 136 ASN cc_start: 0.8103 (m-40) cc_final: 0.7608 (m-40) REVERT: S 149 MET cc_start: 0.7534 (mpp) cc_final: 0.7201 (mpp) REVERT: S 151 THR cc_start: 0.8028 (p) cc_final: 0.7815 (p) REVERT: S 155 ASN cc_start: 0.7771 (m110) cc_final: 0.7427 (m110) REVERT: S 158 ARG cc_start: 0.7635 (ttt90) cc_final: 0.7228 (ttt90) REVERT: S 160 GLU cc_start: 0.7647 (pm20) cc_final: 0.7402 (pm20) REVERT: S 166 ARG cc_start: 0.8010 (ttm-80) cc_final: 0.7658 (ttm-80) REVERT: S 217 GLN cc_start: 0.8492 (tt0) cc_final: 0.7957 (tm-30) REVERT: S 218 ARG cc_start: 0.6986 (ptt-90) cc_final: 0.6674 (ptt-90) REVERT: S 221 GLU cc_start: 0.8491 (tp30) cc_final: 0.8079 (tp30) REVERT: S 227 TYR cc_start: 0.8348 (m-10) cc_final: 0.7953 (m-80) REVERT: S 258 ARG cc_start: 0.7083 (mtm-85) cc_final: 0.6767 (ptt-90) REVERT: S 259 GLU cc_start: 0.7031 (mp0) cc_final: 0.6419 (mp0) REVERT: S 282 GLN cc_start: 0.8232 (mm-40) cc_final: 0.7921 (mm-40) REVERT: S 291 ARG cc_start: 0.7850 (ttp80) cc_final: 0.7598 (ttp-110) REVERT: S 296 GLN cc_start: 0.7990 (tp40) cc_final: 0.7402 (tp40) REVERT: S 302 GLN cc_start: 0.8236 (mm110) cc_final: 0.7981 (mm-40) REVERT: S 324 GLU cc_start: 0.7629 (tm-30) cc_final: 0.7250 (tm-30) REVERT: S 344 ASN cc_start: 0.7711 (t0) cc_final: 0.7299 (t0) REVERT: S 351 MET cc_start: 0.6309 (OUTLIER) cc_final: 0.5843 (mtt) REVERT: T 34 TYR cc_start: 0.8759 (t80) cc_final: 0.8447 (t80) REVERT: T 38 LEU cc_start: 0.8908 (mt) cc_final: 0.8575 (mt) REVERT: T 40 GLU cc_start: 0.7819 (tp30) cc_final: 0.7545 (tp30) REVERT: T 52 ASN cc_start: 0.8014 (m-40) cc_final: 0.7270 (m-40) REVERT: T 55 GLU cc_start: 0.7558 (pp20) cc_final: 0.6835 (pp20) REVERT: T 84 LYS cc_start: 0.8456 (mmmt) cc_final: 0.8150 (mmmm) REVERT: T 89 VAL cc_start: 0.8586 (OUTLIER) cc_final: 0.8146 (m) REVERT: T 109 MET cc_start: 0.7433 (ptm) cc_final: 0.7128 (ptm) REVERT: U 34 TYR cc_start: 0.8659 (t80) cc_final: 0.8305 (t80) REVERT: U 40 GLU cc_start: 0.7745 (pt0) cc_final: 0.7535 (pt0) REVERT: U 43 ASN cc_start: 0.8263 (t0) cc_final: 0.7693 (t0) REVERT: U 52 ASN cc_start: 0.7605 (p0) cc_final: 0.7383 (p0) REVERT: U 82 LEU cc_start: 0.8763 (mt) cc_final: 0.8531 (mt) REVERT: U 84 LYS cc_start: 0.8713 (tppp) cc_final: 0.8360 (tppp) REVERT: U 94 GLU cc_start: 0.5029 (OUTLIER) cc_final: 0.4278 (pp20) REVERT: V 37 PHE cc_start: 0.8487 (t80) cc_final: 0.8196 (t80) REVERT: V 45 GLN cc_start: 0.7624 (mp10) cc_final: 0.7328 (mp10) REVERT: V 50 ARG cc_start: 0.8127 (OUTLIER) cc_final: 0.6790 (tmm160) REVERT: V 52 ASN cc_start: 0.8411 (t0) cc_final: 0.7788 (t0) REVERT: V 80 ASN cc_start: 0.8629 (m110) cc_final: 0.8344 (m110) REVERT: V 103 PHE cc_start: 0.8405 (t80) cc_final: 0.8076 (t80) REVERT: W 43 ASN cc_start: 0.8185 (m110) cc_final: 0.7730 (m110) REVERT: W 60 LYS cc_start: 0.8767 (ptpp) cc_final: 0.8058 (ptpp) REVERT: W 64 ASN cc_start: 0.8469 (t0) cc_final: 0.8073 (t0) REVERT: W 87 LYS cc_start: 0.8379 (tppp) cc_final: 0.8029 (tppp) REVERT: X 50 ARG cc_start: 0.6925 (ttp80) cc_final: 0.5964 (ttp80) REVERT: X 62 ASP cc_start: 0.8582 (OUTLIER) cc_final: 0.8255 (p0) outliers start: 385 outliers final: 236 residues processed: 3574 average time/residue: 0.7091 time to fit residues: 4142.5364 Evaluate side-chains 3661 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 271 poor density : 3390 time to evaluate : 6.026 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain A residue 241 GLN Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain B residue 333 LYS Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 243 GLN Chi-restraints excluded: chain C residue 244 GLU Chi-restraints excluded: chain C residue 247 GLU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain D residue 43 ASN Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 86 ASP Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 208 VAL Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 271 MET Chi-restraints excluded: chain D residue 306 SER Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 261 GLU Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 316 LYS Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain H residue 31 LYS Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain I residue 50 ARG Chi-restraints excluded: chain L residue 39 GLN Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain Y residue 91 SER Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 270 ILE Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain a residue 91 ILE Chi-restraints excluded: chain a residue 148 VAL Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 210 THR Chi-restraints excluded: chain a residue 321 ILE Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain a residue 340 LYS Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain a residue 352 VAL Chi-restraints excluded: chain c residue 25 GLU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 118 LEU Chi-restraints excluded: chain c residue 203 ILE Chi-restraints excluded: chain c residue 210 ILE Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 247 GLU Chi-restraints excluded: chain c residue 248 LYS Chi-restraints excluded: chain c residue 261 LEU Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 121 ARG Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain e residue 316 MET Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 79 ASP Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 102 GLU Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 222 GLU Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 321 ILE Chi-restraints excluded: chain i residue 328 ILE Chi-restraints excluded: chain i residue 341 VAL Chi-restraints excluded: chain i residue 346 LYS Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain i residue 351 MET Chi-restraints excluded: chain k residue 154 GLU Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 204 ILE Chi-restraints excluded: chain k residue 233 LEU Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 274 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 289 GLU Chi-restraints excluded: chain k residue 338 THR Chi-restraints excluded: chain k residue 350 LEU Chi-restraints excluded: chain k residue 352 VAL Chi-restraints excluded: chain m residue 39 GLN Chi-restraints excluded: chain m residue 57 ASN Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 82 LEU Chi-restraints excluded: chain m residue 103 PHE Chi-restraints excluded: chain o residue 50 ARG Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain q residue 40 GLU Chi-restraints excluded: chain q residue 50 ARG Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain s residue 87 LYS Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 32 VAL Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 230 GLU Chi-restraints excluded: chain Z residue 270 ILE Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 117 LEU Chi-restraints excluded: chain b residue 186 GLN Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 112 ILE Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 210 ILE Chi-restraints excluded: chain d residue 248 LYS Chi-restraints excluded: chain d residue 261 LEU Chi-restraints excluded: chain f residue 52 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 116 GLU Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 240 SER Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 205 LEU Chi-restraints excluded: chain j residue 210 THR Chi-restraints excluded: chain j residue 222 GLU Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 328 ILE Chi-restraints excluded: chain j residue 341 VAL Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 111 PHE Chi-restraints excluded: chain l residue 173 TYR Chi-restraints excluded: chain l residue 184 LEU Chi-restraints excluded: chain l residue 203 ARG Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 302 GLN Chi-restraints excluded: chain l residue 316 LYS Chi-restraints excluded: chain l residue 338 THR Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 84 LYS Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 54 ARG Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 62 ASP Chi-restraints excluded: chain t residue 68 THR Chi-restraints excluded: chain v residue 102 ILE Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 147 LEU Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain M residue 308 SER Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 107 VAL Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 210 THR Chi-restraints excluded: chain N residue 253 ASP Chi-restraints excluded: chain N residue 321 ILE Chi-restraints excluded: chain N residue 335 LEU Chi-restraints excluded: chain N residue 349 ASN Chi-restraints excluded: chain N residue 351 MET Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 24 LYS Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 56 ILE Chi-restraints excluded: chain O residue 118 LEU Chi-restraints excluded: chain O residue 247 GLU Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain P residue 53 HIS Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 238 HIS Chi-restraints excluded: chain P residue 260 THR Chi-restraints excluded: chain Q residue 31 LYS Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 61 LYS Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 79 ASP Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 149 MET Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 280 ASN Chi-restraints excluded: chain R residue 310 LYS Chi-restraints excluded: chain R residue 328 ILE Chi-restraints excluded: chain R residue 332 GLU Chi-restraints excluded: chain R residue 341 VAL Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain R residue 351 MET Chi-restraints excluded: chain S residue 127 THR Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 289 GLU Chi-restraints excluded: chain S residue 316 LYS Chi-restraints excluded: chain S residue 330 THR Chi-restraints excluded: chain S residue 351 MET Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 59 THR Chi-restraints excluded: chain T residue 89 VAL Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 39 GLN Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain X residue 39 GLN Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 62 ASP Chi-restraints excluded: chain X residue 102 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 758 optimal weight: 3.9990 chunk 577 optimal weight: 5.9990 chunk 398 optimal weight: 6.9990 chunk 84 optimal weight: 70.0000 chunk 366 optimal weight: 0.1980 chunk 515 optimal weight: 7.9990 chunk 770 optimal weight: 0.0870 chunk 815 optimal weight: 4.9990 chunk 402 optimal weight: 9.9990 chunk 730 optimal weight: 0.7980 chunk 219 optimal weight: 4.9990 overall best weight: 2.0162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 GLN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 64 ASN ** Y 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 243 GLN a 262 GLN i 337 ASN k 302 GLN ** m 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 57 ASN ** q 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 337 ASN l 349 ASN ** n 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 114 GLN R 280 ASN R 349 ASN S 123 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 162 ASN S 186 GLN S 262 GLN ** T 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 52 ASN ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 moved from start: 0.2721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.883 70385 Z= 0.381 Angle : 0.732 29.021 95107 Z= 0.390 Chirality : 0.048 0.210 10792 Planarity : 0.005 0.071 12405 Dihedral : 6.512 59.692 9790 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 15.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.86 % Favored : 92.14 % Rotamer: Outliers : 5.92 % Allowed : 22.57 % Favored : 71.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.56 (0.09), residues: 8570 helix: 1.28 (0.08), residues: 4266 sheet: -1.05 (0.15), residues: 1229 loop : -2.53 (0.10), residues: 3075 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP N 92 HIS 0.004 0.001 HIS Y 53 PHE 0.028 0.002 PHE I 37 TYR 0.030 0.002 TYR Z 92 ARG 0.025 0.001 ARG v 47 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3871 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 442 poor density : 3429 time to evaluate : 6.097 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 39 ARG cc_start: 0.8213 (tmt170) cc_final: 0.7797 (tmt170) REVERT: A 71 THR cc_start: 0.8782 (t) cc_final: 0.8384 (p) REVERT: A 77 ASP cc_start: 0.8581 (p0) cc_final: 0.8341 (p0) REVERT: A 95 TRP cc_start: 0.8307 (p-90) cc_final: 0.8087 (p-90) REVERT: A 116 GLU cc_start: 0.8131 (tm-30) cc_final: 0.7563 (tm-30) REVERT: A 198 MET cc_start: 0.8256 (tmm) cc_final: 0.7586 (tmm) REVERT: A 209 ARG cc_start: 0.7059 (mmm160) cc_final: 0.6762 (mmm160) REVERT: A 230 GLU cc_start: 0.8315 (tm-30) cc_final: 0.7813 (tm-30) REVERT: A 259 ARG cc_start: 0.7195 (ttp80) cc_final: 0.6877 (ttp80) REVERT: A 283 PHE cc_start: 0.7618 (m-10) cc_final: 0.7175 (m-80) REVERT: B 133 LYS cc_start: 0.7603 (tptm) cc_final: 0.6942 (mmmm) REVERT: B 142 GLU cc_start: 0.7024 (tp30) cc_final: 0.6809 (tp30) REVERT: B 143 LEU cc_start: 0.7434 (mt) cc_final: 0.6696 (mt) REVERT: B 154 GLU cc_start: 0.7474 (mm-30) cc_final: 0.6863 (mm-30) REVERT: B 166 ARG cc_start: 0.7839 (tpt170) cc_final: 0.7477 (tpt170) REVERT: B 174 LEU cc_start: 0.8717 (OUTLIER) cc_final: 0.8504 (mm) REVERT: B 181 ASP cc_start: 0.8010 (p0) cc_final: 0.7453 (p0) REVERT: B 182 ASP cc_start: 0.7297 (m-30) cc_final: 0.6625 (m-30) REVERT: B 186 GLN cc_start: 0.8080 (OUTLIER) cc_final: 0.7789 (mm-40) REVERT: B 222 GLU cc_start: 0.7893 (tp30) cc_final: 0.7209 (tp30) REVERT: B 237 ASN cc_start: 0.7798 (m-40) cc_final: 0.7474 (m-40) REVERT: B 262 GLN cc_start: 0.8560 (tp40) cc_final: 0.7924 (tp40) REVERT: B 266 ARG cc_start: 0.8340 (ptp90) cc_final: 0.7845 (ptp90) REVERT: B 276 GLN cc_start: 0.8101 (tm-30) cc_final: 0.7724 (tm-30) REVERT: B 289 GLU cc_start: 0.7209 (tm-30) cc_final: 0.6976 (tm-30) REVERT: B 315 TYR cc_start: 0.8789 (t80) cc_final: 0.8526 (t80) REVERT: B 320 GLU cc_start: 0.8390 (tp30) cc_final: 0.7970 (tp30) REVERT: B 321 ILE cc_start: 0.8949 (OUTLIER) cc_final: 0.8722 (tp) REVERT: B 331 MET cc_start: 0.8154 (mmm) cc_final: 0.7633 (mmm) REVERT: B 344 ASN cc_start: 0.8615 (t0) cc_final: 0.8342 (t0) REVERT: B 345 ASP cc_start: 0.7911 (t0) cc_final: 0.7663 (t0) REVERT: B 351 MET cc_start: 0.4644 (ptm) cc_final: 0.3991 (ptm) REVERT: C 18 MET cc_start: 0.8097 (mmp) cc_final: 0.7796 (tpp) REVERT: C 24 LYS cc_start: 0.7246 (OUTLIER) cc_final: 0.6746 (mtmm) REVERT: C 25 GLU cc_start: 0.6337 (OUTLIER) cc_final: 0.5868 (pp20) REVERT: C 55 LYS cc_start: 0.7868 (pptt) cc_final: 0.6483 (pptt) REVERT: C 63 LYS cc_start: 0.8683 (mmmt) cc_final: 0.8321 (mmmt) REVERT: C 72 MET cc_start: 0.7792 (ppp) cc_final: 0.7440 (ppp) REVERT: C 87 LEU cc_start: 0.8583 (mt) cc_final: 0.8328 (mt) REVERT: C 92 TYR cc_start: 0.8622 (p90) cc_final: 0.8152 (p90) REVERT: C 114 GLN cc_start: 0.8015 (mt0) cc_final: 0.7751 (mt0) REVERT: C 116 GLU cc_start: 0.7270 (tm-30) cc_final: 0.6908 (tm-30) REVERT: C 133 ARG cc_start: 0.8155 (ptp90) cc_final: 0.7516 (ptt-90) REVERT: C 135 ASP cc_start: 0.7227 (t0) cc_final: 0.6988 (t70) REVERT: C 139 ILE cc_start: 0.8909 (mm) cc_final: 0.8538 (mm) REVERT: C 214 ASN cc_start: 0.8559 (m-40) cc_final: 0.8179 (m-40) REVERT: C 221 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7000 (tm-30) REVERT: C 237 ARG cc_start: 0.7548 (tmm-80) cc_final: 0.7047 (tmm-80) REVERT: C 274 GLU cc_start: 0.7992 (tp30) cc_final: 0.7586 (tp30) REVERT: C 321 ASP cc_start: 0.8047 (p0) cc_final: 0.7605 (p0) REVERT: D 24 LYS cc_start: 0.8438 (mmmt) cc_final: 0.8167 (mmmt) REVERT: D 64 MET cc_start: 0.7680 (mmp) cc_final: 0.7433 (mmp) REVERT: D 82 LYS cc_start: 0.8251 (mtmm) cc_final: 0.7745 (mtmt) REVERT: D 121 ARG cc_start: 0.7789 (mmp80) cc_final: 0.7138 (mmp80) REVERT: D 122 LYS cc_start: 0.9149 (tptp) cc_final: 0.8654 (tptp) REVERT: D 125 ASP cc_start: 0.8330 (m-30) cc_final: 0.7795 (m-30) REVERT: D 126 ARG cc_start: 0.8287 (mmm-85) cc_final: 0.6550 (mmm-85) REVERT: D 133 ARG cc_start: 0.8009 (mmm160) cc_final: 0.7580 (tpm170) REVERT: D 204 GLU cc_start: 0.7442 (pt0) cc_final: 0.7077 (pp20) REVERT: D 207 ASP cc_start: 0.6698 (t0) cc_final: 0.5068 (t0) REVERT: D 209 ARG cc_start: 0.7500 (mmm-85) cc_final: 0.6651 (mmm-85) REVERT: D 256 GLU cc_start: 0.7854 (mm-30) cc_final: 0.6435 (mm-30) REVERT: D 258 THR cc_start: 0.8298 (m) cc_final: 0.7988 (t) REVERT: D 259 ARG cc_start: 0.7934 (tmm-80) cc_final: 0.7514 (tmm-80) REVERT: D 287 PHE cc_start: 0.8146 (m-10) cc_final: 0.7682 (m-10) REVERT: E 34 TYR cc_start: 0.7775 (t80) cc_final: 0.7406 (t80) REVERT: E 40 GLU cc_start: 0.8347 (tt0) cc_final: 0.8101 (tt0) REVERT: E 50 ARG cc_start: 0.6994 (mtt-85) cc_final: 0.6516 (mtt-85) REVERT: E 55 GLU cc_start: 0.7383 (pp20) cc_final: 0.7090 (pp20) REVERT: E 60 LYS cc_start: 0.8832 (mtmt) cc_final: 0.8332 (mttm) REVERT: E 74 ASP cc_start: 0.8486 (t0) cc_final: 0.8194 (t70) REVERT: E 84 LYS cc_start: 0.8955 (mptt) cc_final: 0.8618 (mppt) REVERT: F 124 TRP cc_start: 0.8910 (t60) cc_final: 0.8274 (t60) REVERT: F 140 VAL cc_start: 0.8876 (m) cc_final: 0.8672 (p) REVERT: F 160 GLU cc_start: 0.8026 (tm-30) cc_final: 0.7349 (tm-30) REVERT: F 190 SER cc_start: 0.8939 (p) cc_final: 0.8674 (t) REVERT: F 201 MET cc_start: 0.8064 (tpt) cc_final: 0.7815 (tpt) REVERT: F 205 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.8133 (mm) REVERT: F 217 GLN cc_start: 0.7985 (tm-30) cc_final: 0.7477 (tm-30) REVERT: F 224 ILE cc_start: 0.8969 (tp) cc_final: 0.8660 (tp) REVERT: F 235 ASP cc_start: 0.6716 (t0) cc_final: 0.6392 (t0) REVERT: F 237 ASN cc_start: 0.6414 (m110) cc_final: 0.5820 (m-40) REVERT: F 248 LYS cc_start: 0.7929 (pttp) cc_final: 0.7585 (pttp) REVERT: F 263 GLN cc_start: 0.8184 (tm-30) cc_final: 0.7452 (tm-30) REVERT: F 266 ARG cc_start: 0.7764 (tpp80) cc_final: 0.7385 (mmt-90) REVERT: F 293 TYR cc_start: 0.8504 (t80) cc_final: 0.8202 (t80) REVERT: F 315 TYR cc_start: 0.7855 (t80) cc_final: 0.7513 (t80) REVERT: F 319 PRO cc_start: 0.8722 (Cg_endo) cc_final: 0.8520 (Cg_exo) REVERT: F 327 TYR cc_start: 0.7678 (t80) cc_final: 0.7411 (t80) REVERT: F 333 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8005 (ttmm) REVERT: G 113 LYS cc_start: 0.8649 (mmmm) cc_final: 0.8310 (mmmm) REVERT: G 155 ASN cc_start: 0.8123 (m110) cc_final: 0.7621 (m110) REVERT: G 158 ARG cc_start: 0.7737 (ttt90) cc_final: 0.7507 (ttt180) REVERT: G 182 ASP cc_start: 0.6903 (t0) cc_final: 0.6378 (t0) REVERT: G 207 GLU cc_start: 0.7734 (tt0) cc_final: 0.7350 (tt0) REVERT: G 218 ARG cc_start: 0.7494 (ptp-110) cc_final: 0.6859 (ptt-90) REVERT: G 221 GLU cc_start: 0.8307 (tp30) cc_final: 0.7738 (tp30) REVERT: G 233 LEU cc_start: 0.8662 (mt) cc_final: 0.8112 (pt) REVERT: G 274 GLU cc_start: 0.7442 (tp30) cc_final: 0.7140 (tp30) REVERT: G 296 GLN cc_start: 0.8359 (tt0) cc_final: 0.7976 (tt0) REVERT: G 302 GLN cc_start: 0.8221 (mm110) cc_final: 0.7862 (mm-40) REVERT: G 324 GLU cc_start: 0.7524 (tm-30) cc_final: 0.6987 (tm-30) REVERT: G 333 LYS cc_start: 0.8587 (ttmm) cc_final: 0.8240 (ttmm) REVERT: H 52 ASN cc_start: 0.8162 (m110) cc_final: 0.7617 (m110) REVERT: H 55 GLU cc_start: 0.8099 (pt0) cc_final: 0.7324 (pp20) REVERT: H 61 LYS cc_start: 0.8341 (mptt) cc_final: 0.7906 (mmtm) REVERT: H 87 LYS cc_start: 0.8556 (OUTLIER) cc_final: 0.8083 (tptm) REVERT: I 39 GLN cc_start: 0.7994 (mt0) cc_final: 0.7667 (mt0) REVERT: I 52 ASN cc_start: 0.7973 (p0) cc_final: 0.7672 (p0) REVERT: I 56 ILE cc_start: 0.8509 (mm) cc_final: 0.8147 (mm) REVERT: I 86 VAL cc_start: 0.8809 (t) cc_final: 0.8577 (m) REVERT: I 103 PHE cc_start: 0.9004 (m-10) cc_final: 0.8673 (m-10) REVERT: J 74 ASP cc_start: 0.9067 (t0) cc_final: 0.8776 (t0) REVERT: K 52 ASN cc_start: 0.8515 (t0) cc_final: 0.8301 (t0) REVERT: K 62 ASP cc_start: 0.7883 (p0) cc_final: 0.7451 (p0) REVERT: K 64 ASN cc_start: 0.8737 (m-40) cc_final: 0.8164 (m110) REVERT: K 67 THR cc_start: 0.7864 (OUTLIER) cc_final: 0.7660 (t) REVERT: L 50 ARG cc_start: 0.6677 (ttp80) cc_final: 0.6397 (ttp80) REVERT: L 62 ASP cc_start: 0.8971 (OUTLIER) cc_final: 0.8656 (p0) REVERT: Y 18 MET cc_start: 0.7485 (mmm) cc_final: 0.7005 (mmm) REVERT: Y 69 ILE cc_start: 0.8931 (mp) cc_final: 0.8705 (mm) REVERT: Y 71 THR cc_start: 0.9086 (t) cc_final: 0.8771 (p) REVERT: Y 77 ASP cc_start: 0.8609 (OUTLIER) cc_final: 0.8171 (p0) REVERT: Y 85 LYS cc_start: 0.8549 (mttp) cc_final: 0.8093 (mttp) REVERT: Y 111 ASP cc_start: 0.7358 (p0) cc_final: 0.7074 (p0) REVERT: Y 114 GLN cc_start: 0.8342 (mp10) cc_final: 0.7858 (mp10) REVERT: Y 116 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7209 (tm-30) REVERT: Y 198 MET cc_start: 0.7842 (tmm) cc_final: 0.7264 (tmm) REVERT: Y 218 GLU cc_start: 0.6490 (tm-30) cc_final: 0.6073 (tm-30) REVERT: Y 230 GLU cc_start: 0.8009 (tm-30) cc_final: 0.7549 (tm-30) REVERT: Y 274 GLU cc_start: 0.7123 (mm-30) cc_final: 0.6264 (mm-30) REVERT: a 97 PHE cc_start: 0.6955 (m-80) cc_final: 0.6455 (m-10) REVERT: a 125 LYS cc_start: 0.7312 (mmmt) cc_final: 0.7041 (mmmm) REVERT: a 149 MET cc_start: 0.7131 (mtp) cc_final: 0.6925 (mtp) REVERT: a 166 ARG cc_start: 0.7790 (tpt-90) cc_final: 0.7534 (tpt170) REVERT: a 167 VAL cc_start: 0.8595 (m) cc_final: 0.8305 (m) REVERT: a 172 LYS cc_start: 0.8958 (mmmm) cc_final: 0.8712 (mmmm) REVERT: a 192 LEU cc_start: 0.8312 (tp) cc_final: 0.7897 (tt) REVERT: a 222 GLU cc_start: 0.8154 (tp30) cc_final: 0.7280 (tp30) REVERT: a 262 GLN cc_start: 0.8289 (tp-100) cc_final: 0.7998 (tp40) REVERT: a 266 ARG cc_start: 0.8292 (ptp90) cc_final: 0.7769 (ptp90) REVERT: a 288 GLU cc_start: 0.7683 (tp30) cc_final: 0.7022 (tp30) REVERT: a 289 GLU cc_start: 0.7310 (tm-30) cc_final: 0.6922 (tm-30) REVERT: a 320 GLU cc_start: 0.8579 (mm-30) cc_final: 0.8161 (tp30) REVERT: a 350 LEU cc_start: 0.7533 (OUTLIER) cc_final: 0.7261 (pp) REVERT: a 351 MET cc_start: 0.6060 (tpp) cc_final: 0.5638 (tpp) REVERT: c 1 MET cc_start: 0.0092 (ttt) cc_final: -0.0839 (ttt) REVERT: c 33 ARG cc_start: 0.6354 (tpt90) cc_final: 0.6098 (tpt90) REVERT: c 38 LEU cc_start: 0.8355 (tp) cc_final: 0.8068 (tp) REVERT: c 63 LYS cc_start: 0.8386 (mmmt) cc_final: 0.8006 (mmmt) REVERT: c 82 LYS cc_start: 0.9198 (mttm) cc_final: 0.8690 (mttm) REVERT: c 92 TYR cc_start: 0.8668 (p90) cc_final: 0.8028 (p90) REVERT: c 102 ARG cc_start: 0.8106 (ttm110) cc_final: 0.7450 (ttp80) REVERT: c 139 ILE cc_start: 0.8979 (mm) cc_final: 0.8685 (mm) REVERT: c 227 MET cc_start: 0.7736 (mmt) cc_final: 0.7084 (mtm) REVERT: c 237 ARG cc_start: 0.7609 (ttp80) cc_final: 0.6900 (ttp80) REVERT: c 241 GLN cc_start: 0.7055 (OUTLIER) cc_final: 0.6417 (pm20) REVERT: c 247 GLU cc_start: 0.6619 (OUTLIER) cc_final: 0.6214 (pm20) REVERT: c 255 TYR cc_start: 0.8856 (t80) cc_final: 0.8562 (t80) REVERT: c 274 GLU cc_start: 0.7717 (tp30) cc_final: 0.7294 (tp30) REVERT: c 281 LYS cc_start: 0.8375 (tmtt) cc_final: 0.8042 (tmtt) REVERT: c 288 SER cc_start: 0.8749 (t) cc_final: 0.8345 (p) REVERT: e 24 LYS cc_start: 0.8127 (mmmt) cc_final: 0.7897 (mmmt) REVERT: e 64 MET cc_start: 0.7304 (mmp) cc_final: 0.6980 (mmp) REVERT: e 82 LYS cc_start: 0.8231 (mtmm) cc_final: 0.7633 (mtmt) REVERT: e 90 ASP cc_start: 0.8014 (t0) cc_final: 0.7118 (t0) REVERT: e 102 ARG cc_start: 0.8353 (ptp90) cc_final: 0.8080 (ptp90) REVERT: e 118 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8867 (pp) REVERT: e 120 LYS cc_start: 0.8743 (pptt) cc_final: 0.8232 (pptt) REVERT: e 122 LYS cc_start: 0.9063 (tptp) cc_final: 0.8771 (tptp) REVERT: e 133 ARG cc_start: 0.7806 (mmm160) cc_final: 0.7467 (tpm170) REVERT: e 142 ASP cc_start: 0.8027 (OUTLIER) cc_final: 0.7746 (t0) REVERT: e 153 ASP cc_start: 0.8448 (t0) cc_final: 0.8133 (t0) REVERT: e 212 GLN cc_start: 0.7457 (tm-30) cc_final: 0.6960 (tm-30) REVERT: e 287 PHE cc_start: 0.8241 (m-10) cc_final: 0.7788 (m-10) REVERT: e 304 GLU cc_start: 0.7208 (tm-30) cc_final: 0.6747 (tm-30) REVERT: e 305 ASN cc_start: 0.8401 (m-40) cc_final: 0.7577 (m110) REVERT: g 43 ASN cc_start: 0.8345 (t0) cc_final: 0.8093 (t0) REVERT: g 50 ARG cc_start: 0.7175 (mmt180) cc_final: 0.6875 (mmm160) REVERT: g 55 GLU cc_start: 0.6921 (pp20) cc_final: 0.5851 (pp20) REVERT: g 57 ASN cc_start: 0.7928 (m-40) cc_final: 0.7143 (m-40) REVERT: g 76 LYS cc_start: 0.8791 (mmtm) cc_final: 0.8059 (ttpt) REVERT: g 84 LYS cc_start: 0.9180 (mmpt) cc_final: 0.8812 (mmpt) REVERT: g 85 ASN cc_start: 0.8675 (m110) cc_final: 0.8432 (t0) REVERT: i 98 TYR cc_start: 0.8303 (p90) cc_final: 0.7901 (p90) REVERT: i 104 GLU cc_start: 0.8632 (mm-30) cc_final: 0.7752 (mm-30) REVERT: i 140 VAL cc_start: 0.8706 (m) cc_final: 0.8479 (p) REVERT: i 185 ARG cc_start: 0.7894 (ttm110) cc_final: 0.7553 (ttp80) REVERT: i 193 ARG cc_start: 0.8859 (tmm-80) cc_final: 0.8580 (tmm-80) REVERT: i 224 ILE cc_start: 0.8985 (tp) cc_final: 0.8688 (tp) REVERT: i 237 ASN cc_start: 0.7267 (m-40) cc_final: 0.6799 (m-40) REVERT: i 239 GLN cc_start: 0.8434 (mt0) cc_final: 0.8043 (mm-40) REVERT: i 269 GLU cc_start: 0.8434 (tm-30) cc_final: 0.8218 (tm-30) REVERT: i 293 TYR cc_start: 0.8261 (t80) cc_final: 0.7836 (t80) REVERT: i 300 GLU cc_start: 0.7628 (tp30) cc_final: 0.7385 (tp30) REVERT: i 310 LYS cc_start: 0.8452 (ptmt) cc_final: 0.7060 (ptmt) REVERT: i 313 PRO cc_start: 0.7867 (Cg_exo) cc_final: 0.7531 (Cg_endo) REVERT: i 327 TYR cc_start: 0.7930 (t80) cc_final: 0.7320 (t80) REVERT: i 331 MET cc_start: 0.8232 (tpt) cc_final: 0.8017 (mmm) REVERT: i 351 MET cc_start: 0.6802 (ttp) cc_final: 0.6254 (mtp) REVERT: k 117 LEU cc_start: 0.8239 (mm) cc_final: 0.7952 (mt) REVERT: k 118 VAL cc_start: 0.8586 (OUTLIER) cc_final: 0.8355 (p) REVERT: k 154 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.6931 (tm-30) REVERT: k 182 ASP cc_start: 0.7140 (t0) cc_final: 0.6108 (t0) REVERT: k 186 GLN cc_start: 0.8181 (mm-40) cc_final: 0.7615 (mm-40) REVERT: k 207 GLU cc_start: 0.7857 (tt0) cc_final: 0.7499 (tt0) REVERT: k 216 THR cc_start: 0.8308 (t) cc_final: 0.7835 (p) REVERT: k 217 GLN cc_start: 0.8473 (tt0) cc_final: 0.8160 (tp40) REVERT: k 218 ARG cc_start: 0.7274 (mtm110) cc_final: 0.6490 (mtm-85) REVERT: k 219 GLU cc_start: 0.8302 (tt0) cc_final: 0.7631 (tt0) REVERT: k 221 GLU cc_start: 0.8523 (tp30) cc_final: 0.8139 (tp30) REVERT: k 227 TYR cc_start: 0.8692 (m-10) cc_final: 0.8436 (m-80) REVERT: k 259 GLU cc_start: 0.7020 (mp0) cc_final: 0.6422 (mp0) REVERT: k 276 GLN cc_start: 0.8014 (tp40) cc_final: 0.7687 (tp40) REVERT: k 296 GLN cc_start: 0.8010 (tp40) cc_final: 0.7441 (tp40) REVERT: k 324 GLU cc_start: 0.7440 (tm-30) cc_final: 0.7006 (tm-30) REVERT: m 34 TYR cc_start: 0.8657 (t80) cc_final: 0.8094 (t80) REVERT: m 38 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8337 (mm) REVERT: m 52 ASN cc_start: 0.7507 (m-40) cc_final: 0.6764 (m-40) REVERT: m 55 GLU cc_start: 0.7465 (pp20) cc_final: 0.6708 (pp20) REVERT: o 43 ASN cc_start: 0.8056 (t0) cc_final: 0.7535 (t0) REVERT: o 50 ARG cc_start: 0.7292 (mmm160) cc_final: 0.6624 (mmm160) REVERT: q 60 LYS cc_start: 0.8075 (mmmm) cc_final: 0.7842 (mmmm) REVERT: s 43 ASN cc_start: 0.8061 (m-40) cc_final: 0.7330 (m110) REVERT: s 60 LYS cc_start: 0.8857 (ptpt) cc_final: 0.8401 (ptpp) REVERT: s 66 TYR cc_start: 0.7128 (p90) cc_final: 0.6779 (p90) REVERT: u 50 ARG cc_start: 0.7631 (tpt90) cc_final: 0.6908 (tpt90) REVERT: u 56 ILE cc_start: 0.8127 (OUTLIER) cc_final: 0.7656 (tp) REVERT: Z 36 LYS cc_start: 0.7709 (ptmt) cc_final: 0.7277 (pttp) REVERT: Z 69 ILE cc_start: 0.8863 (mp) cc_final: 0.8475 (mm) REVERT: Z 71 THR cc_start: 0.9014 (t) cc_final: 0.8564 (p) REVERT: Z 77 ASP cc_start: 0.8801 (p0) cc_final: 0.8418 (p0) REVERT: Z 78 ARG cc_start: 0.8247 (ttm-80) cc_final: 0.7819 (mtp85) REVERT: Z 85 LYS cc_start: 0.8719 (mttp) cc_final: 0.8467 (mttp) REVERT: Z 96 ARG cc_start: 0.7072 (tpp80) cc_final: 0.6343 (ttm-80) REVERT: Z 116 GLU cc_start: 0.7981 (tm-30) cc_final: 0.7505 (tm-30) REVERT: Z 120 LYS cc_start: 0.9086 (ttmm) cc_final: 0.8881 (ttmm) REVERT: Z 137 LYS cc_start: 0.8639 (mmpt) cc_final: 0.8391 (mmpt) REVERT: Z 142 ASP cc_start: 0.7767 (p0) cc_final: 0.7254 (p0) REVERT: Z 146 ARG cc_start: 0.7132 (OUTLIER) cc_final: 0.6834 (ptp-110) REVERT: Z 198 MET cc_start: 0.7914 (tmm) cc_final: 0.7253 (tmm) REVERT: Z 218 GLU cc_start: 0.6514 (tm-30) cc_final: 0.6085 (tm-30) REVERT: Z 237 ARG cc_start: 0.7899 (tmm-80) cc_final: 0.7553 (ttt90) REVERT: Z 243 GLN cc_start: 0.7193 (tp-100) cc_final: 0.6862 (tp-100) REVERT: Z 259 ARG cc_start: 0.7265 (tmm160) cc_final: 0.6670 (ttp80) REVERT: b 133 LYS cc_start: 0.7799 (tptm) cc_final: 0.7146 (mmmm) REVERT: b 196 ILE cc_start: 0.8672 (tp) cc_final: 0.8450 (tt) REVERT: b 213 ARG cc_start: 0.6924 (ttp-110) cc_final: 0.6430 (ttp-110) REVERT: b 221 GLU cc_start: 0.8045 (mm-30) cc_final: 0.7821 (mm-30) REVERT: b 222 GLU cc_start: 0.7996 (tp30) cc_final: 0.7144 (tp30) REVERT: b 245 GLU cc_start: 0.6413 (tt0) cc_final: 0.5758 (tt0) REVERT: b 266 ARG cc_start: 0.8306 (ptp90) cc_final: 0.7795 (ptp90) REVERT: b 288 GLU cc_start: 0.7632 (tp30) cc_final: 0.6898 (tp30) REVERT: b 294 LYS cc_start: 0.8818 (tmtt) cc_final: 0.8494 (ttpp) REVERT: b 332 GLU cc_start: 0.7761 (tm-30) cc_final: 0.7495 (tm-30) REVERT: d 25 GLU cc_start: 0.6918 (OUTLIER) cc_final: 0.6305 (pp20) REVERT: d 27 GLU cc_start: 0.5992 (OUTLIER) cc_final: 0.5736 (mp0) REVERT: d 72 MET cc_start: 0.7605 (ppp) cc_final: 0.7286 (ppp) REVERT: d 78 ARG cc_start: 0.8394 (ttm-80) cc_final: 0.8075 (mmm-85) REVERT: d 87 LEU cc_start: 0.8845 (mt) cc_final: 0.8573 (mt) REVERT: d 102 ARG cc_start: 0.8257 (mtp-110) cc_final: 0.8046 (mtp-110) REVERT: d 111 ASP cc_start: 0.7802 (t0) cc_final: 0.7404 (t0) REVERT: d 116 GLU cc_start: 0.7320 (tm-30) cc_final: 0.6874 (tm-30) REVERT: d 135 ASP cc_start: 0.7794 (t70) cc_final: 0.7234 (t0) REVERT: d 139 ILE cc_start: 0.8894 (mm) cc_final: 0.8447 (mm) REVERT: d 231 ARG cc_start: 0.8076 (mtp85) cc_final: 0.7863 (mtp180) REVERT: d 256 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7362 (mm-30) REVERT: d 274 GLU cc_start: 0.7696 (tp30) cc_final: 0.7231 (tp30) REVERT: d 281 LYS cc_start: 0.8306 (tmtt) cc_final: 0.8034 (tmtt) REVERT: f 27 GLU cc_start: 0.7016 (mp0) cc_final: 0.6732 (mp0) REVERT: f 65 LEU cc_start: 0.7870 (OUTLIER) cc_final: 0.7455 (tt) REVERT: f 99 ASP cc_start: 0.7691 (t70) cc_final: 0.7456 (t0) REVERT: f 116 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6406 (pm20) REVERT: f 120 LYS cc_start: 0.8740 (ptpt) cc_final: 0.8438 (ptpt) REVERT: f 122 LYS cc_start: 0.8776 (tptp) cc_final: 0.8436 (tptp) REVERT: f 123 PHE cc_start: 0.8143 (t80) cc_final: 0.7716 (t80) REVERT: f 128 ARG cc_start: 0.7951 (ptm160) cc_final: 0.7654 (ttp80) REVERT: f 152 ARG cc_start: 0.8389 (ttt90) cc_final: 0.7773 (ttt180) REVERT: f 206 VAL cc_start: 0.6977 (t) cc_final: 0.6431 (t) REVERT: f 207 ASP cc_start: 0.5930 (t0) cc_final: 0.5642 (t0) REVERT: f 212 GLN cc_start: 0.7347 (tm-30) cc_final: 0.6973 (tm-30) REVERT: f 221 GLU cc_start: 0.6794 (tp30) cc_final: 0.6543 (tp30) REVERT: f 232 GLU cc_start: 0.7820 (tp30) cc_final: 0.7439 (tp30) REVERT: f 287 PHE cc_start: 0.8265 (m-10) cc_final: 0.7769 (m-10) REVERT: f 304 GLU cc_start: 0.7256 (tm-30) cc_final: 0.6617 (tm-30) REVERT: f 305 ASN cc_start: 0.8430 (m-40) cc_final: 0.7459 (m110) REVERT: h 34 TYR cc_start: 0.7816 (t80) cc_final: 0.7468 (t80) REVERT: h 40 GLU cc_start: 0.8280 (tt0) cc_final: 0.8047 (tt0) REVERT: h 55 GLU cc_start: 0.7386 (pt0) cc_final: 0.6791 (pm20) REVERT: h 60 LYS cc_start: 0.8752 (mttp) cc_final: 0.8102 (mttm) REVERT: h 61 LYS cc_start: 0.8676 (mttp) cc_final: 0.8409 (mtmm) REVERT: j 104 GLU cc_start: 0.8398 (OUTLIER) cc_final: 0.7620 (mm-30) REVERT: j 123 ASN cc_start: 0.7911 (m-40) cc_final: 0.7710 (m-40) REVERT: j 138 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6910 (mm-30) REVERT: j 154 GLU cc_start: 0.8369 (tp30) cc_final: 0.8098 (tp30) REVERT: j 203 ARG cc_start: 0.7680 (mtp85) cc_final: 0.7120 (mtp85) REVERT: j 217 GLN cc_start: 0.8320 (tm-30) cc_final: 0.7601 (tm-30) REVERT: j 221 GLU cc_start: 0.7926 (tp30) cc_final: 0.7408 (tp30) REVERT: j 224 ILE cc_start: 0.8999 (tp) cc_final: 0.8618 (tp) REVERT: j 239 GLN cc_start: 0.8392 (mt0) cc_final: 0.8127 (mm-40) REVERT: j 245 GLU cc_start: 0.8157 (mp0) cc_final: 0.7603 (mp0) REVERT: j 263 GLN cc_start: 0.8428 (tm-30) cc_final: 0.7618 (tm-30) REVERT: j 313 PRO cc_start: 0.8122 (Cg_exo) cc_final: 0.7894 (Cg_endo) REVERT: j 315 TYR cc_start: 0.8170 (t80) cc_final: 0.7964 (t80) REVERT: j 324 GLU cc_start: 0.7725 (tt0) cc_final: 0.7348 (tt0) REVERT: l 151 THR cc_start: 0.8352 (p) cc_final: 0.8128 (p) REVERT: l 155 ASN cc_start: 0.8136 (m110) cc_final: 0.7650 (m110) REVERT: l 172 LYS cc_start: 0.8987 (tptt) cc_final: 0.8619 (tptp) REVERT: l 184 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8516 (tp) REVERT: l 201 MET cc_start: 0.8064 (tmm) cc_final: 0.7851 (tmm) REVERT: l 203 ARG cc_start: 0.7291 (OUTLIER) cc_final: 0.6928 (tmt-80) REVERT: l 207 GLU cc_start: 0.7379 (tt0) cc_final: 0.6898 (tt0) REVERT: l 216 THR cc_start: 0.8192 (t) cc_final: 0.7820 (p) REVERT: l 217 GLN cc_start: 0.8367 (tt0) cc_final: 0.7758 (tm-30) REVERT: l 218 ARG cc_start: 0.7470 (mtm110) cc_final: 0.7118 (ptp-110) REVERT: l 221 GLU cc_start: 0.8373 (tp30) cc_final: 0.8082 (tp30) REVERT: l 269 GLU cc_start: 0.8264 (tp30) cc_final: 0.8034 (tp30) REVERT: l 274 GLU cc_start: 0.7016 (tp30) cc_final: 0.6597 (tp30) REVERT: l 304 GLU cc_start: 0.7412 (tp30) cc_final: 0.7034 (tp30) REVERT: l 324 GLU cc_start: 0.7614 (tm-30) cc_final: 0.7259 (tm-30) REVERT: l 333 LYS cc_start: 0.8538 (ttmm) cc_final: 0.8126 (ttmm) REVERT: l 351 MET cc_start: 0.7707 (tmm) cc_final: 0.7461 (ppp) REVERT: n 40 GLU cc_start: 0.7589 (tt0) cc_final: 0.7364 (tt0) REVERT: n 48 GLU cc_start: 0.7295 (tt0) cc_final: 0.6954 (tt0) REVERT: n 52 ASN cc_start: 0.7913 (m-40) cc_final: 0.7018 (m-40) REVERT: n 55 GLU cc_start: 0.7313 (pp20) cc_final: 0.6579 (pp20) REVERT: n 69 TYR cc_start: 0.8547 (m-80) cc_final: 0.8307 (m-10) REVERT: n 73 GLN cc_start: 0.7194 (tm-30) cc_final: 0.6968 (tm-30) REVERT: n 84 LYS cc_start: 0.8658 (tppp) cc_final: 0.8439 (mmmm) REVERT: n 87 LYS cc_start: 0.8319 (tttp) cc_final: 0.8097 (tttp) REVERT: n 109 MET cc_start: 0.6799 (ptt) cc_final: 0.6517 (ptt) REVERT: p 40 GLU cc_start: 0.8026 (pt0) cc_final: 0.7609 (pt0) REVERT: p 42 ASN cc_start: 0.8109 (p0) cc_final: 0.7686 (p0) REVERT: p 43 ASN cc_start: 0.8069 (p0) cc_final: 0.7454 (p0) REVERT: p 45 GLN cc_start: 0.7375 (mt0) cc_final: 0.7167 (mt0) REVERT: p 48 GLU cc_start: 0.5969 (OUTLIER) cc_final: 0.4438 (tp30) REVERT: p 52 ASN cc_start: 0.7507 (p0) cc_final: 0.7174 (p0) REVERT: p 62 ASP cc_start: 0.8747 (p0) cc_final: 0.8026 (p0) REVERT: p 64 ASN cc_start: 0.7919 (m-40) cc_final: 0.7247 (m-40) REVERT: p 76 LYS cc_start: 0.8018 (mtpp) cc_final: 0.7291 (mtpp) REVERT: p 80 ASN cc_start: 0.8533 (m110) cc_final: 0.7973 (m110) REVERT: p 84 LYS cc_start: 0.8524 (tppp) cc_final: 0.8257 (tppp) REVERT: t 39 GLN cc_start: 0.8701 (tp-100) cc_final: 0.7678 (tp-100) REVERT: t 42 ASN cc_start: 0.7882 (m110) cc_final: 0.7469 (m110) REVERT: t 43 ASN cc_start: 0.8387 (m-40) cc_final: 0.7480 (m110) REVERT: t 77 LEU cc_start: 0.8608 (tp) cc_final: 0.8286 (tp) REVERT: t 81 LEU cc_start: 0.9002 (mt) cc_final: 0.8757 (mt) REVERT: t 87 LYS cc_start: 0.8501 (tppp) cc_final: 0.8126 (tppp) REVERT: v 50 ARG cc_start: 0.6718 (ttp80) cc_final: 0.6458 (ttp80) REVERT: M 18 MET cc_start: 0.7369 (mmt) cc_final: 0.6927 (mmm) REVERT: M 24 LYS cc_start: 0.8037 (OUTLIER) cc_final: 0.7802 (ptpp) REVERT: M 44 LYS cc_start: 0.8059 (ptpp) cc_final: 0.7812 (ptpp) REVERT: M 69 ILE cc_start: 0.8812 (mp) cc_final: 0.8402 (mm) REVERT: M 71 THR cc_start: 0.8732 (t) cc_final: 0.8361 (p) REVERT: M 84 LYS cc_start: 0.8913 (mmtm) cc_final: 0.8547 (mmmt) REVERT: M 96 ARG cc_start: 0.6974 (tpp80) cc_final: 0.6020 (tpp80) REVERT: M 116 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7323 (tm-30) REVERT: M 120 LYS cc_start: 0.8854 (tttm) cc_final: 0.8539 (ttmm) REVERT: M 198 MET cc_start: 0.8014 (tmm) cc_final: 0.7362 (tmm) REVERT: M 211 LYS cc_start: 0.8760 (ttpt) cc_final: 0.8377 (ttmm) REVERT: M 218 GLU cc_start: 0.6663 (tm-30) cc_final: 0.6378 (tm-30) REVERT: M 230 GLU cc_start: 0.8129 (tm-30) cc_final: 0.7810 (tm-30) REVERT: M 259 ARG cc_start: 0.7170 (ttp80) cc_final: 0.6929 (ttp80) REVERT: M 271 MET cc_start: 0.8224 (ptt) cc_final: 0.7957 (ptm) REVERT: M 274 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7333 (mm-30) REVERT: M 328 THR cc_start: 0.8193 (m) cc_final: 0.7954 (p) REVERT: N 142 GLU cc_start: 0.6565 (tp30) cc_final: 0.6176 (tp30) REVERT: N 149 MET cc_start: 0.7434 (mtp) cc_final: 0.7122 (mtp) REVERT: N 166 ARG cc_start: 0.7722 (tpt170) cc_final: 0.7294 (tpt170) REVERT: N 181 ASP cc_start: 0.8153 (p0) cc_final: 0.7579 (p0) REVERT: N 182 ASP cc_start: 0.7863 (m-30) cc_final: 0.7260 (m-30) REVERT: N 186 GLN cc_start: 0.8544 (tp40) cc_final: 0.8041 (tp40) REVERT: N 192 LEU cc_start: 0.8023 (tp) cc_final: 0.7707 (tt) REVERT: N 215 ASP cc_start: 0.7910 (t70) cc_final: 0.7581 (t70) REVERT: N 217 GLN cc_start: 0.7793 (mm110) cc_final: 0.7370 (mm-40) REVERT: N 221 GLU cc_start: 0.8034 (tp30) cc_final: 0.7735 (mm-30) REVERT: N 222 GLU cc_start: 0.8003 (tp30) cc_final: 0.7151 (tp30) REVERT: N 245 GLU cc_start: 0.8294 (pm20) cc_final: 0.8090 (mp0) REVERT: N 262 GLN cc_start: 0.8515 (tp-100) cc_final: 0.8179 (tp40) REVERT: N 266 ARG cc_start: 0.8271 (ptp90) cc_final: 0.7685 (ptp90) REVERT: N 276 GLN cc_start: 0.7675 (tp40) cc_final: 0.7380 (tp40) REVERT: N 288 GLU cc_start: 0.7782 (tp30) cc_final: 0.6897 (tp30) REVERT: N 291 ARG cc_start: 0.7754 (ttp-170) cc_final: 0.7489 (ttp-110) REVERT: N 320 GLU cc_start: 0.8292 (tp30) cc_final: 0.7862 (tp30) REVERT: N 321 ILE cc_start: 0.8895 (OUTLIER) cc_final: 0.8645 (tp) REVERT: N 324 GLU cc_start: 0.6971 (tm-30) cc_final: 0.6619 (tm-30) REVERT: N 331 MET cc_start: 0.8196 (mmm) cc_final: 0.7945 (mmm) REVERT: N 339 ARG cc_start: 0.6524 (mpp-170) cc_final: 0.6257 (mpp-170) REVERT: N 345 ASP cc_start: 0.7155 (t0) cc_final: 0.6779 (t0) REVERT: O 24 LYS cc_start: 0.6713 (OUTLIER) cc_final: 0.6482 (mtmm) REVERT: O 40 ASP cc_start: 0.8566 (p0) cc_final: 0.6000 (t70) REVERT: O 41 ASP cc_start: 0.7740 (m-30) cc_final: 0.7120 (m-30) REVERT: O 72 MET cc_start: 0.7655 (ppp) cc_final: 0.7391 (ppp) REVERT: O 87 LEU cc_start: 0.8724 (mt) cc_final: 0.8381 (mt) REVERT: O 92 TYR cc_start: 0.8799 (p90) cc_final: 0.8304 (p90) REVERT: O 94 LYS cc_start: 0.8098 (mmmm) cc_final: 0.7825 (mmmm) REVERT: O 111 ASP cc_start: 0.7739 (t0) cc_final: 0.7209 (t0) REVERT: O 116 GLU cc_start: 0.7374 (tm-30) cc_final: 0.7067 (tm-30) REVERT: O 134 LEU cc_start: 0.8586 (tp) cc_final: 0.8256 (tp) REVERT: O 135 ASP cc_start: 0.7595 (t0) cc_final: 0.7342 (t70) REVERT: O 144 ARG cc_start: 0.7853 (mpt180) cc_final: 0.7556 (mtm-85) REVERT: O 201 LEU cc_start: 0.8141 (OUTLIER) cc_final: 0.7825 (tt) REVERT: O 212 GLN cc_start: 0.7776 (tp40) cc_final: 0.7575 (tp40) REVERT: O 214 ASN cc_start: 0.8595 (m-40) cc_final: 0.8178 (m-40) REVERT: O 221 GLU cc_start: 0.7359 (tm-30) cc_final: 0.6608 (tm-30) REVERT: O 237 ARG cc_start: 0.7634 (tmm-80) cc_final: 0.7004 (tmm-80) REVERT: O 241 GLN cc_start: 0.7444 (mp10) cc_final: 0.7186 (mp10) REVERT: O 247 GLU cc_start: 0.6808 (OUTLIER) cc_final: 0.6260 (pm20) REVERT: O 256 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7366 (mm-30) REVERT: O 274 GLU cc_start: 0.7875 (tp30) cc_final: 0.7429 (tp30) REVERT: O 304 GLU cc_start: 0.7572 (tm-30) cc_final: 0.7337 (tm-30) REVERT: P 90 ASP cc_start: 0.8101 (t0) cc_final: 0.7565 (t0) REVERT: P 99 ASP cc_start: 0.7651 (t0) cc_final: 0.7330 (t0) REVERT: P 102 ARG cc_start: 0.8435 (ptp90) cc_final: 0.8156 (ptp90) REVERT: P 111 ASP cc_start: 0.8254 (t70) cc_final: 0.8017 (t0) REVERT: P 116 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7696 (pm20) REVERT: P 121 ARG cc_start: 0.7917 (mmp80) cc_final: 0.7242 (mmp80) REVERT: P 122 LYS cc_start: 0.9175 (tptp) cc_final: 0.8782 (tptp) REVERT: P 125 ASP cc_start: 0.8361 (m-30) cc_final: 0.7797 (m-30) REVERT: P 142 ASP cc_start: 0.7682 (t0) cc_final: 0.7348 (t0) REVERT: P 147 LEU cc_start: 0.7800 (mt) cc_final: 0.7495 (mt) REVERT: P 153 ASP cc_start: 0.8408 (t0) cc_final: 0.7948 (t0) REVERT: P 208 VAL cc_start: 0.8727 (OUTLIER) cc_final: 0.8454 (p) REVERT: P 212 GLN cc_start: 0.7364 (tm-30) cc_final: 0.6672 (tm-30) REVERT: P 213 ILE cc_start: 0.8441 (mp) cc_final: 0.7979 (mp) REVERT: P 287 PHE cc_start: 0.8151 (m-10) cc_final: 0.7930 (m-10) REVERT: P 304 GLU cc_start: 0.7312 (tm-30) cc_final: 0.6700 (tm-30) REVERT: P 305 ASN cc_start: 0.8544 (m-40) cc_final: 0.7256 (m110) REVERT: Q 43 ASN cc_start: 0.8345 (t0) cc_final: 0.8080 (t0) REVERT: Q 50 ARG cc_start: 0.6772 (mtt-85) cc_final: 0.6475 (mtp-110) REVERT: Q 56 ILE cc_start: 0.8954 (mp) cc_final: 0.8660 (mm) REVERT: Q 60 LYS cc_start: 0.8852 (mttp) cc_final: 0.8103 (mttm) REVERT: Q 66 TYR cc_start: 0.8580 (p90) cc_final: 0.7793 (p90) REVERT: Q 83 THR cc_start: 0.8817 (p) cc_final: 0.7640 (p) REVERT: Q 84 LYS cc_start: 0.8973 (mptt) cc_final: 0.8657 (mptt) REVERT: Q 85 ASN cc_start: 0.8740 (t0) cc_final: 0.8232 (t0) REVERT: R 104 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7344 (mm-30) REVERT: R 133 LYS cc_start: 0.8423 (tppt) cc_final: 0.7821 (tppt) REVERT: R 153 ASP cc_start: 0.8237 (m-30) cc_final: 0.7861 (m-30) REVERT: R 192 LEU cc_start: 0.8588 (tp) cc_final: 0.8275 (tt) REVERT: R 217 GLN cc_start: 0.8190 (tm-30) cc_final: 0.7562 (tm-30) REVERT: R 222 GLU cc_start: 0.8541 (OUTLIER) cc_final: 0.8189 (tm-30) REVERT: R 224 ILE cc_start: 0.9043 (tp) cc_final: 0.8705 (tp) REVERT: R 237 ASN cc_start: 0.7157 (m110) cc_final: 0.6702 (m-40) REVERT: R 238 PHE cc_start: 0.8096 (t80) cc_final: 0.7768 (t80) REVERT: R 245 GLU cc_start: 0.8388 (mp0) cc_final: 0.7588 (mm-30) REVERT: R 263 GLN cc_start: 0.8141 (tm-30) cc_final: 0.7741 (tm-30) REVERT: R 266 ARG cc_start: 0.7591 (mpt-90) cc_final: 0.7236 (tpp80) REVERT: R 276 GLN cc_start: 0.8110 (tm-30) cc_final: 0.7406 (tm-30) REVERT: R 304 GLU cc_start: 0.7747 (tp30) cc_final: 0.7409 (tp30) REVERT: R 315 TYR cc_start: 0.7710 (t80) cc_final: 0.7429 (t80) REVERT: R 327 TYR cc_start: 0.7858 (t80) cc_final: 0.7536 (t80) REVERT: R 331 MET cc_start: 0.8128 (mmm) cc_final: 0.7879 (mmm) REVERT: R 332 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7703 (tm-30) REVERT: S 133 LYS cc_start: 0.8341 (tmmt) cc_final: 0.7831 (tmmt) REVERT: S 136 ASN cc_start: 0.8096 (m-40) cc_final: 0.7675 (m-40) REVERT: S 149 MET cc_start: 0.7448 (mpp) cc_final: 0.7218 (mpp) REVERT: S 151 THR cc_start: 0.8061 (p) cc_final: 0.7826 (p) REVERT: S 155 ASN cc_start: 0.7755 (m110) cc_final: 0.7500 (m110) REVERT: S 158 ARG cc_start: 0.7573 (ttt90) cc_final: 0.7215 (ttt90) REVERT: S 160 GLU cc_start: 0.7833 (pm20) cc_final: 0.7523 (pm20) REVERT: S 207 GLU cc_start: 0.7840 (tt0) cc_final: 0.7565 (tt0) REVERT: S 217 GLN cc_start: 0.8524 (tt0) cc_final: 0.8208 (tp40) REVERT: S 218 ARG cc_start: 0.6993 (ptt-90) cc_final: 0.6571 (ptt-90) REVERT: S 221 GLU cc_start: 0.8501 (tp30) cc_final: 0.8234 (tp30) REVERT: S 227 TYR cc_start: 0.8287 (m-10) cc_final: 0.8028 (m-80) REVERT: S 259 GLU cc_start: 0.7063 (mp0) cc_final: 0.6420 (mp0) REVERT: S 282 GLN cc_start: 0.8256 (mm-40) cc_final: 0.7955 (mm-40) REVERT: S 291 ARG cc_start: 0.7896 (ttp80) cc_final: 0.7586 (ttp-110) REVERT: S 294 LYS cc_start: 0.8536 (ttpp) cc_final: 0.8322 (ttpt) REVERT: S 296 GLN cc_start: 0.8012 (tp40) cc_final: 0.7440 (tp40) REVERT: S 324 GLU cc_start: 0.7645 (tm-30) cc_final: 0.7300 (tm-30) REVERT: S 344 ASN cc_start: 0.7761 (t0) cc_final: 0.7407 (t0) REVERT: S 351 MET cc_start: 0.6329 (OUTLIER) cc_final: 0.5814 (mtt) REVERT: T 34 TYR cc_start: 0.8740 (t80) cc_final: 0.8516 (t80) REVERT: T 38 LEU cc_start: 0.8975 (mt) cc_final: 0.8658 (mt) REVERT: T 55 GLU cc_start: 0.7555 (pp20) cc_final: 0.6889 (pp20) REVERT: T 84 LYS cc_start: 0.8517 (mmmt) cc_final: 0.8259 (mmmm) REVERT: T 89 VAL cc_start: 0.8633 (OUTLIER) cc_final: 0.8236 (m) REVERT: T 109 MET cc_start: 0.7310 (ptm) cc_final: 0.7016 (ptm) REVERT: U 34 TYR cc_start: 0.8758 (t80) cc_final: 0.8528 (t80) REVERT: U 43 ASN cc_start: 0.8269 (t0) cc_final: 0.7717 (t0) REVERT: U 52 ASN cc_start: 0.7726 (p0) cc_final: 0.7396 (p0) REVERT: U 82 LEU cc_start: 0.8737 (mt) cc_final: 0.8511 (mt) REVERT: U 84 LYS cc_start: 0.8724 (tppp) cc_final: 0.8387 (tppp) REVERT: U 94 GLU cc_start: 0.5180 (OUTLIER) cc_final: 0.4523 (pp20) REVERT: V 33 ASP cc_start: 0.7093 (OUTLIER) cc_final: 0.6786 (t0) REVERT: V 45 GLN cc_start: 0.7743 (mp10) cc_final: 0.7344 (mp10) REVERT: V 50 ARG cc_start: 0.7890 (OUTLIER) cc_final: 0.6454 (tmm160) REVERT: V 52 ASN cc_start: 0.8354 (t0) cc_final: 0.7773 (t0) REVERT: V 80 ASN cc_start: 0.8672 (m110) cc_final: 0.8397 (m110) REVERT: V 103 PHE cc_start: 0.8507 (t80) cc_final: 0.8178 (t80) REVERT: W 43 ASN cc_start: 0.8222 (m110) cc_final: 0.7782 (m110) REVERT: W 55 GLU cc_start: 0.8322 (tm-30) cc_final: 0.8103 (tm-30) REVERT: W 87 LYS cc_start: 0.8442 (tppp) cc_final: 0.8071 (tppp) REVERT: X 62 ASP cc_start: 0.8832 (OUTLIER) cc_final: 0.8481 (p0) outliers start: 442 outliers final: 309 residues processed: 3581 average time/residue: 0.6954 time to fit residues: 4044.0039 Evaluate side-chains 3725 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 3372 time to evaluate : 6.025 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 139 ILE Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain B residue 115 SER Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 174 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain B residue 321 ILE Chi-restraints excluded: chain B residue 333 LYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 241 GLN Chi-restraints excluded: chain C residue 244 GLU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 54 PHE Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 198 MET Chi-restraints excluded: chain D residue 214 ASN Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 306 SER Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain E residue 31 LYS Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 57 ASN Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 328 ILE Chi-restraints excluded: chain F residue 333 LYS Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 261 GLU Chi-restraints excluded: chain G residue 265 ILE Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain H residue 31 LYS Chi-restraints excluded: chain H residue 39 GLN Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 87 LYS Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain I residue 50 ARG Chi-restraints excluded: chain I residue 102 ILE Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain L residue 39 GLN Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain L residue 103 PHE Chi-restraints excluded: chain Y residue 77 ASP Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 91 SER Chi-restraints excluded: chain Y residue 130 GLU Chi-restraints excluded: chain Y residue 217 THR Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 270 ILE Chi-restraints excluded: chain Y residue 308 SER Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain a residue 129 ILE Chi-restraints excluded: chain a residue 148 VAL Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 156 VAL Chi-restraints excluded: chain a residue 183 SER Chi-restraints excluded: chain a residue 210 THR Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 316 LYS Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain a residue 340 LYS Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain a residue 352 VAL Chi-restraints excluded: chain c residue 24 LYS Chi-restraints excluded: chain c residue 25 GLU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 118 LEU Chi-restraints excluded: chain c residue 210 ILE Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 247 GLU Chi-restraints excluded: chain c residue 248 LYS Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 261 LEU Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain e residue 107 THR Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 121 ARG Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain e residue 316 MET Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 79 ASP Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 102 GLU Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 154 GLU Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 222 GLU Chi-restraints excluded: chain i residue 265 ILE Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 321 ILE Chi-restraints excluded: chain i residue 328 ILE Chi-restraints excluded: chain i residue 341 VAL Chi-restraints excluded: chain i residue 346 LYS Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain k residue 118 VAL Chi-restraints excluded: chain k residue 132 VAL Chi-restraints excluded: chain k residue 148 VAL Chi-restraints excluded: chain k residue 154 GLU Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 204 ILE Chi-restraints excluded: chain k residue 233 LEU Chi-restraints excluded: chain k residue 255 ILE Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 274 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 282 GLN Chi-restraints excluded: chain k residue 289 GLU Chi-restraints excluded: chain k residue 310 LYS Chi-restraints excluded: chain k residue 338 THR Chi-restraints excluded: chain k residue 350 LEU Chi-restraints excluded: chain k residue 352 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 39 GLN Chi-restraints excluded: chain m residue 57 ASN Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 89 VAL Chi-restraints excluded: chain m residue 103 PHE Chi-restraints excluded: chain o residue 70 ILE Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 146 ARG Chi-restraints excluded: chain Z residue 270 ILE Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 117 LEU Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain b residue 149 MET Chi-restraints excluded: chain b residue 151 THR Chi-restraints excluded: chain b residue 190 SER Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 247 VAL Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 335 LEU Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain b residue 350 LEU Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 71 THR Chi-restraints excluded: chain d residue 107 THR Chi-restraints excluded: chain d residue 112 ILE Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 210 ILE Chi-restraints excluded: chain d residue 248 LYS Chi-restraints excluded: chain d residue 260 THR Chi-restraints excluded: chain d residue 261 LEU Chi-restraints excluded: chain f residue 52 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 97 ILE Chi-restraints excluded: chain f residue 116 GLU Chi-restraints excluded: chain f residue 136 VAL Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 227 MET Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 240 SER Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 258 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 205 LEU Chi-restraints excluded: chain j residue 210 THR Chi-restraints excluded: chain j residue 222 GLU Chi-restraints excluded: chain j residue 225 ARG Chi-restraints excluded: chain j residue 265 ILE Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 328 ILE Chi-restraints excluded: chain j residue 341 VAL Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 111 PHE Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain l residue 148 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain l residue 184 LEU Chi-restraints excluded: chain l residue 188 THR Chi-restraints excluded: chain l residue 190 SER Chi-restraints excluded: chain l residue 203 ARG Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 284 GLN Chi-restraints excluded: chain l residue 316 LYS Chi-restraints excluded: chain l residue 338 THR Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 54 ARG Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 62 ASP Chi-restraints excluded: chain v residue 51 ILE Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 89 VAL Chi-restraints excluded: chain v residue 102 ILE Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 24 LYS Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain M residue 285 ASP Chi-restraints excluded: chain M residue 308 SER Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 107 VAL Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 148 VAL Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 210 THR Chi-restraints excluded: chain N residue 247 VAL Chi-restraints excluded: chain N residue 253 ASP Chi-restraints excluded: chain N residue 261 GLU Chi-restraints excluded: chain N residue 321 ILE Chi-restraints excluded: chain N residue 333 LYS Chi-restraints excluded: chain N residue 335 LEU Chi-restraints excluded: chain N residue 349 ASN Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 24 LYS Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 114 GLN Chi-restraints excluded: chain O residue 118 LEU Chi-restraints excluded: chain O residue 201 LEU Chi-restraints excluded: chain O residue 244 GLU Chi-restraints excluded: chain O residue 247 GLU Chi-restraints excluded: chain O residue 257 VAL Chi-restraints excluded: chain O residue 261 LEU Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain P residue 97 ILE Chi-restraints excluded: chain P residue 116 GLU Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 208 VAL Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 227 MET Chi-restraints excluded: chain P residue 238 HIS Chi-restraints excluded: chain P residue 260 THR Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 306 SER Chi-restraints excluded: chain P residue 316 MET Chi-restraints excluded: chain Q residue 31 LYS Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 79 ASP Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 280 ASN Chi-restraints excluded: chain R residue 328 ILE Chi-restraints excluded: chain R residue 332 GLU Chi-restraints excluded: chain R residue 341 VAL Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain R residue 351 MET Chi-restraints excluded: chain S residue 127 THR Chi-restraints excluded: chain S residue 148 VAL Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 204 ILE Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 233 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 289 GLU Chi-restraints excluded: chain S residue 316 LYS Chi-restraints excluded: chain S residue 349 ASN Chi-restraints excluded: chain S residue 351 MET Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 35 SER Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 59 THR Chi-restraints excluded: chain T residue 89 VAL Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain V residue 59 THR Chi-restraints excluded: chain W residue 88 VAL Chi-restraints excluded: chain X residue 39 GLN Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 62 ASP Chi-restraints excluded: chain X residue 102 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 679 optimal weight: 1.9990 chunk 463 optimal weight: 0.8980 chunk 11 optimal weight: 0.9990 chunk 607 optimal weight: 3.9990 chunk 336 optimal weight: 0.6980 chunk 696 optimal weight: 2.9990 chunk 563 optimal weight: 0.9980 chunk 0 optimal weight: 60.0000 chunk 416 optimal weight: 7.9990 chunk 732 optimal weight: 4.9990 chunk 205 optimal weight: 0.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 45 GLN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 262 GLN ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 114 GLN i 123 ASN i 262 GLN i 337 ASN k 262 GLN k 302 GLN ** q 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 337 ASN ** l 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 262 GLN ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 267 GLN R 280 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 162 ASN S 186 GLN S 262 GLN T 80 ASN ** W 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7463 moved from start: 0.2999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.883 70385 Z= 0.341 Angle : 0.722 29.018 95107 Z= 0.381 Chirality : 0.046 0.307 10792 Planarity : 0.005 0.071 12405 Dihedral : 6.171 59.715 9780 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 14.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.01 % Favored : 92.99 % Rotamer: Outliers : 5.76 % Allowed : 25.01 % Favored : 69.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.39 (0.09), residues: 8570 helix: 1.42 (0.08), residues: 4258 sheet: -0.94 (0.15), residues: 1267 loop : -2.46 (0.10), residues: 3045 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP L 106 HIS 0.004 0.001 HIS C 53 PHE 0.028 0.002 PHE T 103 TYR 0.039 0.002 TYR C 294 ARG 0.010 0.001 ARG s 50 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3872 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 3442 time to evaluate : 6.170 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ILE cc_start: 0.8782 (mt) cc_final: 0.8469 (mm) REVERT: A 71 THR cc_start: 0.8741 (t) cc_final: 0.8407 (p) REVERT: A 77 ASP cc_start: 0.8542 (p0) cc_final: 0.8319 (p0) REVERT: A 85 LYS cc_start: 0.8568 (mtpt) cc_final: 0.8311 (mtpm) REVERT: A 95 TRP cc_start: 0.8396 (p-90) cc_final: 0.7983 (p-90) REVERT: A 104 TYR cc_start: 0.8419 (t80) cc_final: 0.8210 (t80) REVERT: A 116 GLU cc_start: 0.8158 (tm-30) cc_final: 0.7602 (tm-30) REVERT: A 198 MET cc_start: 0.8232 (tmm) cc_final: 0.7531 (tmm) REVERT: A 221 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7805 (mm-30) REVERT: A 230 GLU cc_start: 0.8313 (tm-30) cc_final: 0.7820 (tm-30) REVERT: A 259 ARG cc_start: 0.7191 (ttp80) cc_final: 0.6854 (ttp80) REVERT: A 283 PHE cc_start: 0.7594 (m-10) cc_final: 0.7107 (m-80) REVERT: A 314 MET cc_start: 0.7577 (ttt) cc_final: 0.7367 (ttt) REVERT: B 133 LYS cc_start: 0.7566 (tptm) cc_final: 0.6845 (mmmm) REVERT: B 142 GLU cc_start: 0.7080 (tp30) cc_final: 0.6840 (tp30) REVERT: B 143 LEU cc_start: 0.7454 (mt) cc_final: 0.6739 (mt) REVERT: B 149 MET cc_start: 0.7325 (mtp) cc_final: 0.6852 (mtp) REVERT: B 154 GLU cc_start: 0.7513 (mm-30) cc_final: 0.6927 (mm-30) REVERT: B 174 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8499 (mm) REVERT: B 181 ASP cc_start: 0.7975 (p0) cc_final: 0.7354 (p0) REVERT: B 182 ASP cc_start: 0.7273 (m-30) cc_final: 0.6532 (m-30) REVERT: B 186 GLN cc_start: 0.8022 (OUTLIER) cc_final: 0.7788 (mm-40) REVERT: B 192 LEU cc_start: 0.8231 (tp) cc_final: 0.7940 (tt) REVERT: B 222 GLU cc_start: 0.7875 (tp30) cc_final: 0.7200 (tp30) REVERT: B 237 ASN cc_start: 0.7782 (m-40) cc_final: 0.7452 (m-40) REVERT: B 262 GLN cc_start: 0.8550 (tp40) cc_final: 0.7855 (tp40) REVERT: B 266 ARG cc_start: 0.8295 (ptp90) cc_final: 0.7719 (ptp90) REVERT: B 276 GLN cc_start: 0.8078 (tm-30) cc_final: 0.7716 (tm-30) REVERT: B 289 GLU cc_start: 0.7202 (tm-30) cc_final: 0.6962 (tm-30) REVERT: B 315 TYR cc_start: 0.8735 (t80) cc_final: 0.8251 (t80) REVERT: B 320 GLU cc_start: 0.8389 (tp30) cc_final: 0.7968 (tp30) REVERT: B 331 MET cc_start: 0.8164 (mmm) cc_final: 0.7610 (mmm) REVERT: B 344 ASN cc_start: 0.8580 (t0) cc_final: 0.8347 (t0) REVERT: B 345 ASP cc_start: 0.7872 (t0) cc_final: 0.7633 (t0) REVERT: C 24 LYS cc_start: 0.7174 (OUTLIER) cc_final: 0.6710 (mtmm) REVERT: C 25 GLU cc_start: 0.6311 (OUTLIER) cc_final: 0.5817 (pp20) REVERT: C 33 ARG cc_start: 0.7163 (tpt90) cc_final: 0.6747 (tpt170) REVERT: C 49 GLU cc_start: 0.6867 (tp30) cc_final: 0.6631 (tp30) REVERT: C 55 LYS cc_start: 0.8062 (pptt) cc_final: 0.6821 (pptt) REVERT: C 60 GLU cc_start: 0.7269 (tt0) cc_final: 0.6992 (tt0) REVERT: C 63 LYS cc_start: 0.8563 (mmmt) cc_final: 0.8221 (mmmt) REVERT: C 72 MET cc_start: 0.7855 (ppp) cc_final: 0.7489 (ppp) REVERT: C 87 LEU cc_start: 0.8605 (mt) cc_final: 0.8303 (mt) REVERT: C 92 TYR cc_start: 0.8638 (p90) cc_final: 0.8288 (p90) REVERT: C 114 GLN cc_start: 0.7833 (mt0) cc_final: 0.7519 (mt0) REVERT: C 116 GLU cc_start: 0.7178 (tm-30) cc_final: 0.6841 (tm-30) REVERT: C 133 ARG cc_start: 0.7892 (ptp90) cc_final: 0.7473 (ptt-90) REVERT: C 139 ILE cc_start: 0.8933 (mm) cc_final: 0.8522 (mm) REVERT: C 214 ASN cc_start: 0.8511 (m-40) cc_final: 0.8053 (m-40) REVERT: C 221 GLU cc_start: 0.7450 (tm-30) cc_final: 0.6829 (tm-30) REVERT: C 227 MET cc_start: 0.7795 (OUTLIER) cc_final: 0.7572 (mtt) REVERT: C 236 ARG cc_start: 0.7991 (tpp80) cc_final: 0.7715 (tpp80) REVERT: C 237 ARG cc_start: 0.7483 (tmm-80) cc_final: 0.7017 (tmm-80) REVERT: C 243 GLN cc_start: 0.7682 (tp40) cc_final: 0.7356 (tp40) REVERT: C 247 GLU cc_start: 0.6912 (OUTLIER) cc_final: 0.6354 (pm20) REVERT: C 274 GLU cc_start: 0.7932 (tp30) cc_final: 0.7573 (tp30) REVERT: C 293 PHE cc_start: 0.7289 (t80) cc_final: 0.7084 (t80) REVERT: C 294 TYR cc_start: 0.8529 (t80) cc_final: 0.8296 (t80) REVERT: C 321 ASP cc_start: 0.8028 (p0) cc_final: 0.7603 (p0) REVERT: D 24 LYS cc_start: 0.8385 (mmmt) cc_final: 0.8159 (mmmt) REVERT: D 64 MET cc_start: 0.7603 (mmp) cc_final: 0.7369 (mmp) REVERT: D 87 LEU cc_start: 0.8547 (tp) cc_final: 0.8250 (tt) REVERT: D 99 ASP cc_start: 0.7429 (t70) cc_final: 0.7149 (t0) REVERT: D 121 ARG cc_start: 0.7563 (mmp80) cc_final: 0.6904 (mmp80) REVERT: D 122 LYS cc_start: 0.9085 (tptp) cc_final: 0.8613 (tptp) REVERT: D 125 ASP cc_start: 0.8301 (m-30) cc_final: 0.7799 (m-30) REVERT: D 133 ARG cc_start: 0.8085 (mmm160) cc_final: 0.7497 (tpm170) REVERT: D 204 GLU cc_start: 0.7410 (pt0) cc_final: 0.7089 (pp20) REVERT: D 207 ASP cc_start: 0.6530 (t0) cc_final: 0.4856 (t0) REVERT: D 208 VAL cc_start: 0.8894 (OUTLIER) cc_final: 0.8332 (p) REVERT: D 209 ARG cc_start: 0.7427 (mmm-85) cc_final: 0.6579 (mmm-85) REVERT: D 212 GLN cc_start: 0.7085 (tm-30) cc_final: 0.6561 (tm-30) REVERT: D 256 GLU cc_start: 0.7818 (mm-30) cc_final: 0.6382 (mm-30) REVERT: D 258 THR cc_start: 0.8248 (m) cc_final: 0.7934 (t) REVERT: D 259 ARG cc_start: 0.7890 (tmm-80) cc_final: 0.7486 (tmm-80) REVERT: E 34 TYR cc_start: 0.7688 (t80) cc_final: 0.7405 (t80) REVERT: E 40 GLU cc_start: 0.8355 (tt0) cc_final: 0.8098 (tt0) REVERT: E 50 ARG cc_start: 0.6903 (mtt-85) cc_final: 0.6407 (mtt-85) REVERT: E 55 GLU cc_start: 0.7343 (pp20) cc_final: 0.7043 (pp20) REVERT: E 60 LYS cc_start: 0.8774 (mtmt) cc_final: 0.8346 (mttm) REVERT: E 65 ARG cc_start: 0.7320 (mmt-90) cc_final: 0.7092 (mmt-90) REVERT: E 74 ASP cc_start: 0.8466 (t0) cc_final: 0.8170 (t70) REVERT: F 124 TRP cc_start: 0.8850 (t60) cc_final: 0.8249 (t60) REVERT: F 140 VAL cc_start: 0.8813 (m) cc_final: 0.8586 (p) REVERT: F 160 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7301 (tm-30) REVERT: F 171 GLU cc_start: 0.7736 (tm-30) cc_final: 0.7487 (pp20) REVERT: F 190 SER cc_start: 0.8900 (p) cc_final: 0.8647 (t) REVERT: F 205 LEU cc_start: 0.8327 (OUTLIER) cc_final: 0.8052 (mm) REVERT: F 217 GLN cc_start: 0.7986 (tm-30) cc_final: 0.7477 (tm-30) REVERT: F 224 ILE cc_start: 0.8923 (tp) cc_final: 0.8625 (tp) REVERT: F 235 ASP cc_start: 0.6734 (t0) cc_final: 0.6421 (t0) REVERT: F 237 ASN cc_start: 0.6236 (m110) cc_final: 0.5711 (m-40) REVERT: F 238 PHE cc_start: 0.8072 (t80) cc_final: 0.7751 (t80) REVERT: F 248 LYS cc_start: 0.7900 (pttp) cc_final: 0.7541 (pttp) REVERT: F 263 GLN cc_start: 0.8114 (tm-30) cc_final: 0.7378 (tm-30) REVERT: F 266 ARG cc_start: 0.7722 (tpp80) cc_final: 0.7335 (mmt-90) REVERT: F 293 TYR cc_start: 0.8536 (t80) cc_final: 0.8248 (t80) REVERT: F 315 TYR cc_start: 0.7671 (t80) cc_final: 0.7391 (t80) REVERT: F 327 TYR cc_start: 0.7612 (t80) cc_final: 0.7313 (t80) REVERT: G 113 LYS cc_start: 0.8538 (mmmm) cc_final: 0.8309 (mmmm) REVERT: G 155 ASN cc_start: 0.8051 (m110) cc_final: 0.7551 (m110) REVERT: G 158 ARG cc_start: 0.7741 (ttt90) cc_final: 0.7439 (ttt180) REVERT: G 160 GLU cc_start: 0.7414 (pm20) cc_final: 0.7192 (pm20) REVERT: G 165 TYR cc_start: 0.6420 (m-80) cc_final: 0.5977 (m-80) REVERT: G 182 ASP cc_start: 0.6820 (t0) cc_final: 0.6295 (t0) REVERT: G 186 GLN cc_start: 0.8108 (mm-40) cc_final: 0.7710 (mm-40) REVERT: G 207 GLU cc_start: 0.7644 (tt0) cc_final: 0.7251 (tt0) REVERT: G 218 ARG cc_start: 0.7472 (ptp-110) cc_final: 0.6804 (ptt-90) REVERT: G 221 GLU cc_start: 0.8304 (tp30) cc_final: 0.7647 (tp30) REVERT: G 233 LEU cc_start: 0.8645 (mt) cc_final: 0.8077 (pt) REVERT: G 274 GLU cc_start: 0.7404 (tp30) cc_final: 0.7095 (tp30) REVERT: G 296 GLN cc_start: 0.8349 (tt0) cc_final: 0.7984 (tt0) REVERT: G 324 GLU cc_start: 0.7456 (tm-30) cc_final: 0.6958 (tm-30) REVERT: G 333 LYS cc_start: 0.8528 (ttmm) cc_final: 0.8252 (ttmm) REVERT: H 45 GLN cc_start: 0.7471 (mt0) cc_final: 0.7015 (mt0) REVERT: H 52 ASN cc_start: 0.8119 (m110) cc_final: 0.7515 (m-40) REVERT: H 54 ARG cc_start: 0.8138 (ptt90) cc_final: 0.7887 (ppt170) REVERT: H 55 GLU cc_start: 0.8001 (pt0) cc_final: 0.7428 (pp20) REVERT: H 61 LYS cc_start: 0.8321 (mptt) cc_final: 0.7912 (mmtm) REVERT: H 87 LYS cc_start: 0.8578 (tttt) cc_final: 0.8109 (tptm) REVERT: I 34 TYR cc_start: 0.8779 (t80) cc_final: 0.8268 (t80) REVERT: I 39 GLN cc_start: 0.7948 (mt0) cc_final: 0.7668 (mt0) REVERT: I 52 ASN cc_start: 0.7900 (p0) cc_final: 0.7616 (p0) REVERT: I 56 ILE cc_start: 0.8453 (mm) cc_final: 0.8059 (mm) REVERT: I 86 VAL cc_start: 0.8767 (t) cc_final: 0.8527 (m) REVERT: I 103 PHE cc_start: 0.8972 (m-10) cc_final: 0.8575 (m-10) REVERT: J 74 ASP cc_start: 0.8979 (t0) cc_final: 0.8657 (t0) REVERT: K 39 GLN cc_start: 0.7922 (tp40) cc_final: 0.7604 (tp40) REVERT: K 52 ASN cc_start: 0.8251 (t0) cc_final: 0.7999 (t0) REVERT: K 54 ARG cc_start: 0.7341 (mtm110) cc_final: 0.6920 (mtm110) REVERT: K 60 LYS cc_start: 0.8881 (ptpp) cc_final: 0.8461 (ptpp) REVERT: K 64 ASN cc_start: 0.8674 (m-40) cc_final: 0.8262 (m110) REVERT: K 85 ASN cc_start: 0.8795 (t0) cc_final: 0.8591 (t0) REVERT: L 50 ARG cc_start: 0.7193 (ttp80) cc_final: 0.6159 (ttp80) REVERT: L 62 ASP cc_start: 0.9004 (OUTLIER) cc_final: 0.8702 (p0) REVERT: L 91 GLU cc_start: 0.8289 (pp20) cc_final: 0.7287 (tm-30) REVERT: Y 18 MET cc_start: 0.7571 (mmm) cc_final: 0.7068 (mmm) REVERT: Y 69 ILE cc_start: 0.8928 (mp) cc_final: 0.8699 (mm) REVERT: Y 71 THR cc_start: 0.9091 (t) cc_final: 0.8801 (p) REVERT: Y 77 ASP cc_start: 0.8601 (OUTLIER) cc_final: 0.8180 (p0) REVERT: Y 85 LYS cc_start: 0.8568 (mttp) cc_final: 0.8104 (mtpp) REVERT: Y 111 ASP cc_start: 0.7423 (p0) cc_final: 0.7195 (p0) REVERT: Y 114 GLN cc_start: 0.8209 (mp10) cc_final: 0.7695 (mp10) REVERT: Y 116 GLU cc_start: 0.7827 (tm-30) cc_final: 0.7283 (tm-30) REVERT: Y 198 MET cc_start: 0.7888 (tmm) cc_final: 0.7311 (tmm) REVERT: Y 218 GLU cc_start: 0.6481 (tm-30) cc_final: 0.6047 (tm-30) REVERT: Y 230 GLU cc_start: 0.8027 (tm-30) cc_final: 0.7535 (tm-30) REVERT: Y 274 GLU cc_start: 0.7080 (mm-30) cc_final: 0.6491 (mm-30) REVERT: a 97 PHE cc_start: 0.7148 (m-80) cc_final: 0.6627 (m-10) REVERT: a 149 MET cc_start: 0.7059 (mtp) cc_final: 0.6837 (mtp) REVERT: a 167 VAL cc_start: 0.8658 (m) cc_final: 0.8439 (m) REVERT: a 192 LEU cc_start: 0.8295 (tp) cc_final: 0.7914 (tt) REVERT: a 219 GLU cc_start: 0.7593 (tt0) cc_final: 0.6985 (tt0) REVERT: a 222 GLU cc_start: 0.8142 (tp30) cc_final: 0.7255 (tp30) REVERT: a 266 ARG cc_start: 0.8209 (ptp90) cc_final: 0.7680 (ptp90) REVERT: a 288 GLU cc_start: 0.7712 (tp30) cc_final: 0.6999 (tp30) REVERT: a 289 GLU cc_start: 0.7268 (tm-30) cc_final: 0.7050 (tm-30) REVERT: a 320 GLU cc_start: 0.8520 (OUTLIER) cc_final: 0.8055 (tp30) REVERT: a 326 LEU cc_start: 0.8119 (mt) cc_final: 0.7903 (mt) REVERT: a 350 LEU cc_start: 0.7578 (OUTLIER) cc_final: 0.7297 (pp) REVERT: a 351 MET cc_start: 0.6183 (tpp) cc_final: 0.5717 (tpp) REVERT: c 1 MET cc_start: 0.0085 (ttt) cc_final: -0.0850 (ttt) REVERT: c 33 ARG cc_start: 0.6266 (tpt90) cc_final: 0.5957 (tpt90) REVERT: c 56 ILE cc_start: 0.8395 (mm) cc_final: 0.7974 (mm) REVERT: c 63 LYS cc_start: 0.8404 (mmmt) cc_final: 0.7993 (mmmt) REVERT: c 82 LYS cc_start: 0.9147 (mttm) cc_final: 0.8625 (mttm) REVERT: c 92 TYR cc_start: 0.8675 (p90) cc_final: 0.8137 (p90) REVERT: c 139 ILE cc_start: 0.9006 (mm) cc_final: 0.8685 (mm) REVERT: c 237 ARG cc_start: 0.7514 (ttp80) cc_final: 0.6837 (ttp80) REVERT: c 241 GLN cc_start: 0.7083 (OUTLIER) cc_final: 0.6428 (pm20) REVERT: c 247 GLU cc_start: 0.6588 (OUTLIER) cc_final: 0.6302 (pm20) REVERT: c 274 GLU cc_start: 0.7611 (tp30) cc_final: 0.7236 (tp30) REVERT: c 288 SER cc_start: 0.8719 (t) cc_final: 0.8334 (p) REVERT: c 293 PHE cc_start: 0.7466 (t80) cc_final: 0.7187 (t80) REVERT: e 92 TYR cc_start: 0.8351 (p90) cc_final: 0.7974 (p90) REVERT: e 102 ARG cc_start: 0.8275 (ptp90) cc_final: 0.7974 (ptp90) REVERT: e 111 ASP cc_start: 0.8036 (t0) cc_final: 0.7689 (t70) REVERT: e 118 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8805 (pp) REVERT: e 119 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8931 (pp) REVERT: e 120 LYS cc_start: 0.8714 (pptt) cc_final: 0.8200 (pptt) REVERT: e 122 LYS cc_start: 0.9036 (tptp) cc_final: 0.8669 (tptp) REVERT: e 123 PHE cc_start: 0.8451 (t80) cc_final: 0.8076 (t80) REVERT: e 127 LEU cc_start: 0.8218 (tp) cc_final: 0.8001 (tp) REVERT: e 128 ARG cc_start: 0.7565 (ttp80) cc_final: 0.7201 (ttp80) REVERT: e 133 ARG cc_start: 0.7791 (mmm160) cc_final: 0.7318 (tpm170) REVERT: e 153 ASP cc_start: 0.8388 (t0) cc_final: 0.8024 (t0) REVERT: e 212 GLN cc_start: 0.7409 (tm-30) cc_final: 0.6904 (tm-30) REVERT: e 226 ARG cc_start: 0.7917 (tmm-80) cc_final: 0.7275 (ttp80) REVERT: e 287 PHE cc_start: 0.8154 (m-10) cc_final: 0.7660 (m-10) REVERT: e 304 GLU cc_start: 0.7175 (tm-30) cc_final: 0.6771 (tm-30) REVERT: e 305 ASN cc_start: 0.8404 (m-40) cc_final: 0.7617 (m110) REVERT: g 43 ASN cc_start: 0.8282 (t0) cc_final: 0.7973 (t0) REVERT: g 55 GLU cc_start: 0.6875 (pp20) cc_final: 0.5864 (pp20) REVERT: g 57 ASN cc_start: 0.7905 (m-40) cc_final: 0.7188 (m-40) REVERT: g 60 LYS cc_start: 0.8950 (mtmt) cc_final: 0.8411 (mtmm) REVERT: g 76 LYS cc_start: 0.8772 (mmtm) cc_final: 0.8051 (ttpt) REVERT: g 85 ASN cc_start: 0.8716 (m110) cc_final: 0.8397 (t0) REVERT: i 98 TYR cc_start: 0.8272 (p90) cc_final: 0.7865 (p90) REVERT: i 102 GLU cc_start: 0.5983 (OUTLIER) cc_final: 0.5783 (tm-30) REVERT: i 136 ASN cc_start: 0.7516 (t0) cc_final: 0.7303 (t0) REVERT: i 140 VAL cc_start: 0.8633 (m) cc_final: 0.8366 (p) REVERT: i 158 ARG cc_start: 0.7995 (ttm-80) cc_final: 0.7566 (ttm-80) REVERT: i 185 ARG cc_start: 0.7878 (ttm110) cc_final: 0.7590 (ttp80) REVERT: i 224 ILE cc_start: 0.8952 (tp) cc_final: 0.8653 (tp) REVERT: i 237 ASN cc_start: 0.7304 (m-40) cc_final: 0.6914 (m-40) REVERT: i 239 GLN cc_start: 0.8410 (mt0) cc_final: 0.8109 (mm-40) REVERT: i 266 ARG cc_start: 0.7813 (tpp80) cc_final: 0.7464 (tpp80) REVERT: i 291 ARG cc_start: 0.8158 (ttm110) cc_final: 0.7921 (ttm110) REVERT: i 293 TYR cc_start: 0.8257 (t80) cc_final: 0.7638 (t80) REVERT: i 300 GLU cc_start: 0.7703 (tp30) cc_final: 0.7420 (tp30) REVERT: i 310 LYS cc_start: 0.8405 (ptmt) cc_final: 0.7147 (ttpp) REVERT: i 313 PRO cc_start: 0.7748 (Cg_exo) cc_final: 0.7397 (Cg_endo) REVERT: i 327 TYR cc_start: 0.7843 (t80) cc_final: 0.7300 (t80) REVERT: i 331 MET cc_start: 0.8207 (tpt) cc_final: 0.8005 (mmm) REVERT: i 333 LYS cc_start: 0.8202 (ttmm) cc_final: 0.7947 (ttmm) REVERT: i 351 MET cc_start: 0.6821 (ttp) cc_final: 0.6300 (mtp) REVERT: k 117 LEU cc_start: 0.8219 (mm) cc_final: 0.7945 (mt) REVERT: k 182 ASP cc_start: 0.6949 (t0) cc_final: 0.5890 (t0) REVERT: k 186 GLN cc_start: 0.8126 (mm-40) cc_final: 0.7676 (mm-40) REVERT: k 207 GLU cc_start: 0.7820 (tt0) cc_final: 0.7408 (tt0) REVERT: k 216 THR cc_start: 0.8273 (t) cc_final: 0.7824 (p) REVERT: k 217 GLN cc_start: 0.8436 (tt0) cc_final: 0.8136 (tp40) REVERT: k 219 GLU cc_start: 0.8264 (tt0) cc_final: 0.7601 (tt0) REVERT: k 221 GLU cc_start: 0.8378 (tp30) cc_final: 0.8092 (tp30) REVERT: k 227 TYR cc_start: 0.8674 (m-10) cc_final: 0.8468 (m-10) REVERT: k 259 GLU cc_start: 0.6994 (mp0) cc_final: 0.6384 (mp0) REVERT: k 276 GLN cc_start: 0.7968 (tp40) cc_final: 0.7634 (tp40) REVERT: k 296 GLN cc_start: 0.7868 (tp40) cc_final: 0.7270 (tp40) REVERT: k 324 GLU cc_start: 0.7466 (tm-30) cc_final: 0.7029 (tm-30) REVERT: m 34 TYR cc_start: 0.8622 (t80) cc_final: 0.8015 (t80) REVERT: m 38 LEU cc_start: 0.8839 (OUTLIER) cc_final: 0.8290 (mm) REVERT: m 52 ASN cc_start: 0.7552 (m-40) cc_final: 0.6815 (m-40) REVERT: m 55 GLU cc_start: 0.7485 (pp20) cc_final: 0.6737 (pp20) REVERT: o 42 ASN cc_start: 0.7533 (p0) cc_final: 0.7178 (p0) REVERT: o 43 ASN cc_start: 0.8036 (t0) cc_final: 0.7250 (t0) REVERT: o 50 ARG cc_start: 0.7194 (OUTLIER) cc_final: 0.6771 (mmm160) REVERT: q 60 LYS cc_start: 0.8207 (mmmm) cc_final: 0.7943 (mmmm) REVERT: s 43 ASN cc_start: 0.7904 (m-40) cc_final: 0.7323 (m110) REVERT: u 50 ARG cc_start: 0.7616 (tpt90) cc_final: 0.7049 (tpt90) REVERT: u 56 ILE cc_start: 0.8086 (OUTLIER) cc_final: 0.7666 (tp) REVERT: Z 1 MET cc_start: 0.4083 (ppp) cc_final: 0.3565 (ppp) REVERT: Z 36 LYS cc_start: 0.7700 (ptmt) cc_final: 0.7088 (pttp) REVERT: Z 69 ILE cc_start: 0.8895 (mp) cc_final: 0.8477 (mm) REVERT: Z 71 THR cc_start: 0.9017 (t) cc_final: 0.8587 (p) REVERT: Z 77 ASP cc_start: 0.8822 (p0) cc_final: 0.8421 (p0) REVERT: Z 78 ARG cc_start: 0.8241 (ttm-80) cc_final: 0.7823 (mtp85) REVERT: Z 96 ARG cc_start: 0.7019 (tpp80) cc_final: 0.6367 (tpp80) REVERT: Z 116 GLU cc_start: 0.7891 (tm-30) cc_final: 0.7246 (tm-30) REVERT: Z 120 LYS cc_start: 0.9056 (ttmm) cc_final: 0.8663 (ttmm) REVERT: Z 133 ARG cc_start: 0.7585 (mtm110) cc_final: 0.7211 (mtm-85) REVERT: Z 137 LYS cc_start: 0.8647 (mmpt) cc_final: 0.8443 (mmpt) REVERT: Z 142 ASP cc_start: 0.7794 (p0) cc_final: 0.7300 (p0) REVERT: Z 146 ARG cc_start: 0.7086 (ptp-110) cc_final: 0.6788 (ptp-110) REVERT: Z 198 MET cc_start: 0.7865 (tmm) cc_final: 0.7191 (tmm) REVERT: Z 218 GLU cc_start: 0.6346 (tm-30) cc_final: 0.6062 (tm-30) REVERT: Z 231 ARG cc_start: 0.8144 (ttt180) cc_final: 0.7851 (ttt180) REVERT: Z 237 ARG cc_start: 0.7875 (tmm-80) cc_final: 0.7524 (ttt90) REVERT: Z 243 GLN cc_start: 0.7178 (tp-100) cc_final: 0.6832 (tp-100) REVERT: Z 259 ARG cc_start: 0.7186 (tmm160) cc_final: 0.6642 (ttp80) REVERT: Z 301 ARG cc_start: 0.7483 (ttp80) cc_final: 0.7182 (ttt-90) REVERT: b 133 LYS cc_start: 0.7588 (tptm) cc_final: 0.7155 (mmmm) REVERT: b 169 ASN cc_start: 0.8275 (t0) cc_final: 0.7804 (t0) REVERT: b 171 GLU cc_start: 0.8210 (pp20) cc_final: 0.7943 (pp20) REVERT: b 178 THR cc_start: 0.7588 (OUTLIER) cc_final: 0.7353 (m) REVERT: b 192 LEU cc_start: 0.8448 (tp) cc_final: 0.8145 (tt) REVERT: b 196 ILE cc_start: 0.8644 (tp) cc_final: 0.8373 (tt) REVERT: b 218 ARG cc_start: 0.7631 (mtm110) cc_final: 0.7400 (ttp80) REVERT: b 221 GLU cc_start: 0.8036 (mm-30) cc_final: 0.7699 (mm-30) REVERT: b 222 GLU cc_start: 0.7984 (tp30) cc_final: 0.7153 (tp30) REVERT: b 245 GLU cc_start: 0.6251 (tt0) cc_final: 0.5942 (tt0) REVERT: b 266 ARG cc_start: 0.8321 (ptp90) cc_final: 0.7746 (ptp90) REVERT: b 288 GLU cc_start: 0.7678 (tp30) cc_final: 0.7025 (tp30) REVERT: b 294 LYS cc_start: 0.8780 (tmtt) cc_final: 0.8484 (ttpp) REVERT: b 320 GLU cc_start: 0.8255 (tp30) cc_final: 0.7878 (tp30) REVERT: b 326 LEU cc_start: 0.8497 (mt) cc_final: 0.8226 (mt) REVERT: b 332 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7496 (tm-30) REVERT: d 25 GLU cc_start: 0.6831 (OUTLIER) cc_final: 0.6247 (pp20) REVERT: d 72 MET cc_start: 0.7579 (ppp) cc_final: 0.7336 (ppp) REVERT: d 78 ARG cc_start: 0.8376 (ttm-80) cc_final: 0.8158 (mtp85) REVERT: d 87 LEU cc_start: 0.8842 (mt) cc_final: 0.8540 (mt) REVERT: d 111 ASP cc_start: 0.7831 (t0) cc_final: 0.7404 (t0) REVERT: d 116 GLU cc_start: 0.7313 (tm-30) cc_final: 0.6857 (tm-30) REVERT: d 126 ARG cc_start: 0.8578 (tpp80) cc_final: 0.8222 (tpp80) REVERT: d 133 ARG cc_start: 0.7751 (mtm-85) cc_final: 0.7301 (ptt-90) REVERT: d 135 ASP cc_start: 0.7654 (t70) cc_final: 0.7115 (t0) REVERT: d 139 ILE cc_start: 0.8907 (mm) cc_final: 0.8457 (mm) REVERT: d 149 LEU cc_start: 0.7836 (mt) cc_final: 0.7616 (mt) REVERT: d 150 GLU cc_start: 0.8268 (OUTLIER) cc_final: 0.7989 (tp30) REVERT: d 231 ARG cc_start: 0.7913 (mtp85) cc_final: 0.7618 (mtp180) REVERT: d 256 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7343 (mm-30) REVERT: d 274 GLU cc_start: 0.7610 (tp30) cc_final: 0.7246 (tp30) REVERT: d 281 LYS cc_start: 0.8295 (tmtt) cc_final: 0.8007 (tmtt) REVERT: d 316 MET cc_start: 0.8336 (mtm) cc_final: 0.8079 (mtt) REVERT: f 24 LYS cc_start: 0.8315 (mmmm) cc_final: 0.7787 (mmmm) REVERT: f 27 GLU cc_start: 0.6833 (mp0) cc_final: 0.6397 (mp0) REVERT: f 65 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7619 (tt) REVERT: f 87 LEU cc_start: 0.8688 (tp) cc_final: 0.8479 (tt) REVERT: f 90 ASP cc_start: 0.8259 (t0) cc_final: 0.7988 (t0) REVERT: f 99 ASP cc_start: 0.7594 (t70) cc_final: 0.7367 (t0) REVERT: f 116 GLU cc_start: 0.7090 (OUTLIER) cc_final: 0.6306 (pm20) REVERT: f 120 LYS cc_start: 0.8710 (ptpt) cc_final: 0.8406 (ptpt) REVERT: f 122 LYS cc_start: 0.8695 (tptp) cc_final: 0.8349 (tptp) REVERT: f 127 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8302 (tt) REVERT: f 128 ARG cc_start: 0.7893 (ptm160) cc_final: 0.7610 (ttp80) REVERT: f 133 ARG cc_start: 0.7727 (mmm160) cc_final: 0.7351 (tpt90) REVERT: f 152 ARG cc_start: 0.8363 (ttt90) cc_final: 0.7691 (ttt180) REVERT: f 206 VAL cc_start: 0.6829 (t) cc_final: 0.6271 (m) REVERT: f 212 GLN cc_start: 0.7274 (tm-30) cc_final: 0.6497 (tm-30) REVERT: f 213 ILE cc_start: 0.8481 (mp) cc_final: 0.8089 (mp) REVERT: f 221 GLU cc_start: 0.6752 (tp30) cc_final: 0.6496 (tp30) REVERT: f 232 GLU cc_start: 0.7810 (tp30) cc_final: 0.7399 (tp30) REVERT: f 287 PHE cc_start: 0.8207 (m-10) cc_final: 0.7637 (m-10) REVERT: h 34 TYR cc_start: 0.7766 (t80) cc_final: 0.7398 (t80) REVERT: h 40 GLU cc_start: 0.8263 (tt0) cc_final: 0.8004 (tt0) REVERT: h 44 ASP cc_start: 0.7421 (t0) cc_final: 0.7194 (t0) REVERT: h 55 GLU cc_start: 0.7460 (pt0) cc_final: 0.6856 (pm20) REVERT: h 60 LYS cc_start: 0.8761 (mttp) cc_final: 0.8150 (mttm) REVERT: h 61 LYS cc_start: 0.8671 (mttp) cc_final: 0.8331 (mtmm) REVERT: j 104 GLU cc_start: 0.8316 (OUTLIER) cc_final: 0.7516 (mm-30) REVERT: j 138 GLU cc_start: 0.7130 (mm-30) cc_final: 0.6855 (mm-30) REVERT: j 155 ASN cc_start: 0.8242 (m-40) cc_final: 0.8032 (m-40) REVERT: j 203 ARG cc_start: 0.7634 (mtp85) cc_final: 0.7051 (mtp85) REVERT: j 217 GLN cc_start: 0.8311 (tm-30) cc_final: 0.7588 (tm-30) REVERT: j 224 ILE cc_start: 0.9065 (tp) cc_final: 0.8803 (tp) REVERT: j 245 GLU cc_start: 0.7994 (mp0) cc_final: 0.7501 (mp0) REVERT: j 255 ILE cc_start: 0.8736 (mm) cc_final: 0.8484 (mm) REVERT: j 263 GLN cc_start: 0.8377 (tm-30) cc_final: 0.7832 (tm-30) REVERT: j 313 PRO cc_start: 0.8069 (Cg_exo) cc_final: 0.7843 (Cg_endo) REVERT: j 324 GLU cc_start: 0.7682 (tt0) cc_final: 0.7313 (tt0) REVERT: l 151 THR cc_start: 0.8344 (p) cc_final: 0.8103 (p) REVERT: l 155 ASN cc_start: 0.8131 (m110) cc_final: 0.7640 (m110) REVERT: l 203 ARG cc_start: 0.7243 (OUTLIER) cc_final: 0.6874 (tmt-80) REVERT: l 207 GLU cc_start: 0.7330 (tt0) cc_final: 0.6769 (tt0) REVERT: l 216 THR cc_start: 0.8168 (t) cc_final: 0.7760 (p) REVERT: l 217 GLN cc_start: 0.8359 (tt0) cc_final: 0.7692 (tm-30) REVERT: l 218 ARG cc_start: 0.7428 (mtm110) cc_final: 0.7173 (ptp-110) REVERT: l 221 GLU cc_start: 0.8323 (tp30) cc_final: 0.8035 (tp30) REVERT: l 274 GLU cc_start: 0.7041 (tp30) cc_final: 0.6646 (tp30) REVERT: l 304 GLU cc_start: 0.7407 (tp30) cc_final: 0.7035 (tp30) REVERT: l 324 GLU cc_start: 0.7527 (tm-30) cc_final: 0.7174 (tm-30) REVERT: l 333 LYS cc_start: 0.8491 (ttmm) cc_final: 0.8106 (ttmm) REVERT: l 351 MET cc_start: 0.7690 (OUTLIER) cc_final: 0.7469 (ppp) REVERT: n 40 GLU cc_start: 0.7558 (tt0) cc_final: 0.7326 (tt0) REVERT: n 48 GLU cc_start: 0.7257 (tt0) cc_final: 0.6923 (tt0) REVERT: n 52 ASN cc_start: 0.7648 (m-40) cc_final: 0.6873 (m-40) REVERT: n 55 GLU cc_start: 0.7328 (pp20) cc_final: 0.6649 (pp20) REVERT: n 84 LYS cc_start: 0.8606 (tppp) cc_final: 0.8382 (mmmm) REVERT: n 87 LYS cc_start: 0.8398 (tttp) cc_final: 0.8188 (tttp) REVERT: n 109 MET cc_start: 0.6650 (ptt) cc_final: 0.6401 (ptt) REVERT: p 41 VAL cc_start: 0.8783 (OUTLIER) cc_final: 0.8440 (m) REVERT: p 42 ASN cc_start: 0.8083 (p0) cc_final: 0.7559 (p0) REVERT: p 43 ASN cc_start: 0.8040 (p0) cc_final: 0.7407 (p0) REVERT: p 52 ASN cc_start: 0.7564 (p0) cc_final: 0.7354 (p0) REVERT: p 62 ASP cc_start: 0.8608 (p0) cc_final: 0.7934 (p0) REVERT: p 64 ASN cc_start: 0.7785 (m-40) cc_final: 0.6928 (m-40) REVERT: p 84 LYS cc_start: 0.8502 (tppp) cc_final: 0.8258 (tppp) REVERT: t 39 GLN cc_start: 0.8711 (tp-100) cc_final: 0.7769 (tp-100) REVERT: t 42 ASN cc_start: 0.7842 (m110) cc_final: 0.7449 (m110) REVERT: t 43 ASN cc_start: 0.8336 (m-40) cc_final: 0.7384 (m110) REVERT: t 87 LYS cc_start: 0.8497 (tppp) cc_final: 0.8150 (tppp) REVERT: v 45 GLN cc_start: 0.8344 (mp10) cc_final: 0.8133 (mp10) REVERT: M 18 MET cc_start: 0.7346 (mmt) cc_final: 0.6842 (mmm) REVERT: M 24 LYS cc_start: 0.8022 (OUTLIER) cc_final: 0.7811 (ptpp) REVERT: M 46 LEU cc_start: 0.8075 (mt) cc_final: 0.7847 (mt) REVERT: M 69 ILE cc_start: 0.8806 (mp) cc_final: 0.8399 (mm) REVERT: M 71 THR cc_start: 0.8732 (t) cc_final: 0.8294 (p) REVERT: M 77 ASP cc_start: 0.8672 (p0) cc_final: 0.8384 (p0) REVERT: M 84 LYS cc_start: 0.8912 (mmtm) cc_final: 0.8526 (mmmt) REVERT: M 96 ARG cc_start: 0.6994 (tpp80) cc_final: 0.6020 (tpp80) REVERT: M 116 GLU cc_start: 0.7717 (tm-30) cc_final: 0.7255 (tm-30) REVERT: M 120 LYS cc_start: 0.8794 (tttm) cc_final: 0.8460 (ttmm) REVERT: M 125 ASP cc_start: 0.7880 (t0) cc_final: 0.7650 (t0) REVERT: M 134 LEU cc_start: 0.8214 (pp) cc_final: 0.7866 (pp) REVERT: M 137 LYS cc_start: 0.8710 (mmpt) cc_final: 0.8502 (mmpt) REVERT: M 139 ILE cc_start: 0.8960 (OUTLIER) cc_final: 0.8744 (tp) REVERT: M 198 MET cc_start: 0.7975 (tmm) cc_final: 0.7336 (tmm) REVERT: M 211 LYS cc_start: 0.8733 (ttpt) cc_final: 0.8319 (ttmm) REVERT: M 218 GLU cc_start: 0.6626 (tm-30) cc_final: 0.6262 (tm-30) REVERT: M 230 GLU cc_start: 0.8102 (tm-30) cc_final: 0.7830 (tm-30) REVERT: M 256 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7325 (mm-30) REVERT: M 271 MET cc_start: 0.8213 (ptt) cc_final: 0.7943 (ptm) REVERT: M 274 GLU cc_start: 0.7577 (mm-30) cc_final: 0.7332 (tm-30) REVERT: N 142 GLU cc_start: 0.6543 (tp30) cc_final: 0.6203 (tp30) REVERT: N 166 ARG cc_start: 0.7746 (tpt170) cc_final: 0.7431 (tpt170) REVERT: N 169 ASN cc_start: 0.8185 (t0) cc_final: 0.7838 (t0) REVERT: N 172 LYS cc_start: 0.8835 (mmmm) cc_final: 0.8529 (mmmm) REVERT: N 181 ASP cc_start: 0.8065 (p0) cc_final: 0.7509 (p0) REVERT: N 182 ASP cc_start: 0.7782 (m-30) cc_final: 0.7163 (m-30) REVERT: N 186 GLN cc_start: 0.8446 (tp40) cc_final: 0.7689 (mm-40) REVERT: N 215 ASP cc_start: 0.7906 (t70) cc_final: 0.7645 (t70) REVERT: N 217 GLN cc_start: 0.7790 (mm110) cc_final: 0.7394 (mm-40) REVERT: N 221 GLU cc_start: 0.7988 (tp30) cc_final: 0.7713 (mm-30) REVERT: N 222 GLU cc_start: 0.7969 (tp30) cc_final: 0.7102 (tp30) REVERT: N 262 GLN cc_start: 0.8480 (tp-100) cc_final: 0.8201 (tp40) REVERT: N 266 ARG cc_start: 0.8263 (ptp90) cc_final: 0.7665 (ptp90) REVERT: N 276 GLN cc_start: 0.7653 (tp40) cc_final: 0.7368 (tp40) REVERT: N 288 GLU cc_start: 0.7749 (tp30) cc_final: 0.7114 (tp30) REVERT: N 291 ARG cc_start: 0.7663 (ttp-170) cc_final: 0.7381 (ttp80) REVERT: N 308 PHE cc_start: 0.8732 (t80) cc_final: 0.8239 (t80) REVERT: N 320 GLU cc_start: 0.8296 (tp30) cc_final: 0.7872 (tp30) REVERT: N 324 GLU cc_start: 0.6900 (tm-30) cc_final: 0.6530 (tm-30) REVERT: N 345 ASP cc_start: 0.7095 (t0) cc_final: 0.6626 (t0) REVERT: N 351 MET cc_start: 0.7643 (OUTLIER) cc_final: 0.7342 (ttm) REVERT: O 40 ASP cc_start: 0.8458 (p0) cc_final: 0.5902 (t70) REVERT: O 41 ASP cc_start: 0.7355 (m-30) cc_final: 0.6693 (m-30) REVERT: O 72 MET cc_start: 0.7687 (ppp) cc_final: 0.7414 (ppp) REVERT: O 87 LEU cc_start: 0.8716 (mt) cc_final: 0.8337 (mm) REVERT: O 92 TYR cc_start: 0.8782 (p90) cc_final: 0.8398 (p90) REVERT: O 94 LYS cc_start: 0.8119 (mmmm) cc_final: 0.7809 (mmmm) REVERT: O 102 ARG cc_start: 0.8306 (mtp-110) cc_final: 0.7940 (mtp-110) REVERT: O 111 ASP cc_start: 0.7702 (t0) cc_final: 0.7200 (t0) REVERT: O 116 GLU cc_start: 0.7397 (tm-30) cc_final: 0.7041 (tm-30) REVERT: O 134 LEU cc_start: 0.8469 (tp) cc_final: 0.7947 (tp) REVERT: O 135 ASP cc_start: 0.7535 (t0) cc_final: 0.7163 (t70) REVERT: O 139 ILE cc_start: 0.8832 (mm) cc_final: 0.8272 (mm) REVERT: O 144 ARG cc_start: 0.7794 (mpt180) cc_final: 0.7515 (mtm-85) REVERT: O 201 LEU cc_start: 0.8069 (OUTLIER) cc_final: 0.7772 (tt) REVERT: O 214 ASN cc_start: 0.8541 (m-40) cc_final: 0.7999 (m-40) REVERT: O 221 GLU cc_start: 0.7272 (tm-30) cc_final: 0.6562 (tm-30) REVERT: O 232 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7672 (mp0) REVERT: O 237 ARG cc_start: 0.7609 (tmm-80) cc_final: 0.6988 (tmm-80) REVERT: O 241 GLN cc_start: 0.7420 (mp10) cc_final: 0.7105 (mp10) REVERT: O 247 GLU cc_start: 0.7007 (OUTLIER) cc_final: 0.6256 (pm20) REVERT: O 256 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7091 (mm-30) REVERT: O 259 ARG cc_start: 0.7320 (ttp80) cc_final: 0.6444 (ttp80) REVERT: O 274 GLU cc_start: 0.7809 (tp30) cc_final: 0.7385 (tp30) REVERT: O 299 SER cc_start: 0.8615 (t) cc_final: 0.8088 (p) REVERT: O 304 GLU cc_start: 0.7523 (tm-30) cc_final: 0.7299 (tm-30) REVERT: O 314 MET cc_start: 0.7729 (ttm) cc_final: 0.7356 (ttt) REVERT: P 90 ASP cc_start: 0.8093 (t0) cc_final: 0.7577 (t0) REVERT: P 99 ASP cc_start: 0.7541 (t0) cc_final: 0.7185 (t0) REVERT: P 111 ASP cc_start: 0.8259 (t70) cc_final: 0.8040 (t0) REVERT: P 121 ARG cc_start: 0.7964 (mmp80) cc_final: 0.7253 (mmp80) REVERT: P 122 LYS cc_start: 0.9164 (tptp) cc_final: 0.8771 (tptp) REVERT: P 125 ASP cc_start: 0.8298 (m-30) cc_final: 0.7805 (m-30) REVERT: P 142 ASP cc_start: 0.7644 (t0) cc_final: 0.7383 (t0) REVERT: P 147 LEU cc_start: 0.7720 (mt) cc_final: 0.7489 (mt) REVERT: P 153 ASP cc_start: 0.8300 (t0) cc_final: 0.7828 (t0) REVERT: P 208 VAL cc_start: 0.8729 (OUTLIER) cc_final: 0.8498 (p) REVERT: P 212 GLN cc_start: 0.7346 (tm-30) cc_final: 0.6368 (tm-30) REVERT: P 213 ILE cc_start: 0.8429 (mp) cc_final: 0.8064 (mp) REVERT: P 263 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.8069 (tt0) REVERT: P 304 GLU cc_start: 0.7251 (tm-30) cc_final: 0.6637 (tm-30) REVERT: P 305 ASN cc_start: 0.8552 (m-40) cc_final: 0.7255 (m110) REVERT: Q 43 ASN cc_start: 0.8199 (t0) cc_final: 0.7962 (t0) REVERT: Q 50 ARG cc_start: 0.6629 (mtt-85) cc_final: 0.6408 (mtp-110) REVERT: Q 60 LYS cc_start: 0.8852 (mttp) cc_final: 0.7968 (mttm) REVERT: Q 66 TYR cc_start: 0.8439 (p90) cc_final: 0.7543 (p90) REVERT: Q 83 THR cc_start: 0.8732 (p) cc_final: 0.7605 (p) REVERT: Q 84 LYS cc_start: 0.8931 (mptt) cc_final: 0.8629 (mptt) REVERT: R 133 LYS cc_start: 0.8378 (tppt) cc_final: 0.7785 (tppt) REVERT: R 138 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7227 (mm-30) REVERT: R 217 GLN cc_start: 0.8204 (tm-30) cc_final: 0.7524 (tm-30) REVERT: R 219 GLU cc_start: 0.8004 (tm-30) cc_final: 0.7771 (tp30) REVERT: R 222 GLU cc_start: 0.8535 (OUTLIER) cc_final: 0.8148 (tm-30) REVERT: R 224 ILE cc_start: 0.8996 (tp) cc_final: 0.8690 (tp) REVERT: R 237 ASN cc_start: 0.6814 (m110) cc_final: 0.6513 (m-40) REVERT: R 239 GLN cc_start: 0.8250 (mt0) cc_final: 0.7852 (mm-40) REVERT: R 245 GLU cc_start: 0.8261 (mp0) cc_final: 0.7339 (mp0) REVERT: R 263 GLN cc_start: 0.8130 (tm-30) cc_final: 0.7668 (tm-30) REVERT: R 266 ARG cc_start: 0.7602 (mpt-90) cc_final: 0.7228 (tpp80) REVERT: R 293 TYR cc_start: 0.8550 (t80) cc_final: 0.8269 (t80) REVERT: R 304 GLU cc_start: 0.7691 (tp30) cc_final: 0.7378 (tp30) REVERT: R 312 LEU cc_start: 0.8009 (tt) cc_final: 0.7644 (tp) REVERT: R 313 PRO cc_start: 0.8189 (Cg_exo) cc_final: 0.7804 (Cg_endo) REVERT: R 315 TYR cc_start: 0.7671 (t80) cc_final: 0.7331 (t80) REVERT: R 327 TYR cc_start: 0.7756 (t80) cc_final: 0.7508 (t80) REVERT: R 331 MET cc_start: 0.7989 (mmm) cc_final: 0.7722 (mmm) REVERT: S 133 LYS cc_start: 0.8321 (tmmt) cc_final: 0.7789 (tmmt) REVERT: S 136 ASN cc_start: 0.8236 (m-40) cc_final: 0.7713 (m-40) REVERT: S 151 THR cc_start: 0.8036 (p) cc_final: 0.7819 (p) REVERT: S 155 ASN cc_start: 0.7698 (m110) cc_final: 0.7408 (m110) REVERT: S 160 GLU cc_start: 0.7759 (pm20) cc_final: 0.7533 (pm20) REVERT: S 161 MET cc_start: 0.7778 (tpp) cc_final: 0.7484 (mmm) REVERT: S 207 GLU cc_start: 0.7786 (tt0) cc_final: 0.7510 (tt0) REVERT: S 217 GLN cc_start: 0.8489 (tt0) cc_final: 0.7957 (tm-30) REVERT: S 218 ARG cc_start: 0.6975 (ptt-90) cc_final: 0.6576 (ptt-90) REVERT: S 221 GLU cc_start: 0.8491 (tp30) cc_final: 0.8227 (tp30) REVERT: S 291 ARG cc_start: 0.7870 (ttp80) cc_final: 0.7639 (ttp-110) REVERT: S 296 GLN cc_start: 0.7966 (tp40) cc_final: 0.7375 (tp40) REVERT: S 324 GLU cc_start: 0.7572 (tm-30) cc_final: 0.7235 (tm-30) REVERT: S 344 ASN cc_start: 0.7721 (t0) cc_final: 0.7354 (t0) REVERT: T 34 TYR cc_start: 0.8727 (t80) cc_final: 0.8434 (t80) REVERT: T 38 LEU cc_start: 0.8930 (mt) cc_final: 0.8557 (mt) REVERT: T 40 GLU cc_start: 0.7734 (tp30) cc_final: 0.7400 (tp30) REVERT: T 55 GLU cc_start: 0.7442 (pp20) cc_final: 0.6912 (pp20) REVERT: T 61 LYS cc_start: 0.8207 (mmpt) cc_final: 0.8001 (mmpt) REVERT: T 84 LYS cc_start: 0.8504 (mmmt) cc_final: 0.8289 (mmmm) REVERT: T 89 VAL cc_start: 0.8580 (OUTLIER) cc_final: 0.8224 (m) REVERT: T 109 MET cc_start: 0.7288 (ptm) cc_final: 0.6991 (ptm) REVERT: U 34 TYR cc_start: 0.8700 (t80) cc_final: 0.8455 (t80) REVERT: U 43 ASN cc_start: 0.8275 (t0) cc_final: 0.7675 (t0) REVERT: U 52 ASN cc_start: 0.7775 (p0) cc_final: 0.7304 (p0) REVERT: U 82 LEU cc_start: 0.8670 (mt) cc_final: 0.8444 (mt) REVERT: U 84 LYS cc_start: 0.8670 (tppp) cc_final: 0.8343 (tppp) REVERT: U 94 GLU cc_start: 0.5291 (OUTLIER) cc_final: 0.4433 (pp20) REVERT: V 50 ARG cc_start: 0.7373 (OUTLIER) cc_final: 0.5896 (tmm160) REVERT: V 80 ASN cc_start: 0.8669 (m110) cc_final: 0.8337 (m110) REVERT: V 103 PHE cc_start: 0.8450 (t80) cc_final: 0.8122 (t80) REVERT: W 43 ASN cc_start: 0.8182 (m110) cc_final: 0.7755 (m110) REVERT: W 55 GLU cc_start: 0.8254 (tm-30) cc_final: 0.7968 (tm-30) REVERT: W 87 LYS cc_start: 0.8407 (tppp) cc_final: 0.8047 (tppp) REVERT: X 62 ASP cc_start: 0.8832 (OUTLIER) cc_final: 0.8443 (p0) outliers start: 430 outliers final: 300 residues processed: 3602 average time/residue: 0.7083 time to fit residues: 4187.4353 Evaluate side-chains 3746 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 3403 time to evaluate : 6.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 139 ILE Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 174 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 246 GLU Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain B residue 333 LYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 150 GLU Chi-restraints excluded: chain C residue 227 MET Chi-restraints excluded: chain C residue 241 GLN Chi-restraints excluded: chain C residue 247 GLU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 285 ASP Chi-restraints excluded: chain D residue 43 ASN Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 86 ASP Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 198 MET Chi-restraints excluded: chain D residue 208 VAL Chi-restraints excluded: chain D residue 214 ASN Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 57 ASN Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 343 VAL Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 161 MET Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 261 GLU Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 316 LYS Chi-restraints excluded: chain G residue 337 ASN Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain H residue 31 LYS Chi-restraints excluded: chain H residue 39 GLN Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain I residue 50 ARG Chi-restraints excluded: chain I residue 102 ILE Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain L residue 39 GLN Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain L residue 103 PHE Chi-restraints excluded: chain Y residue 24 LYS Chi-restraints excluded: chain Y residue 77 ASP Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 91 SER Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 308 SER Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain a residue 129 ILE Chi-restraints excluded: chain a residue 148 VAL Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 156 VAL Chi-restraints excluded: chain a residue 190 SER Chi-restraints excluded: chain a residue 210 THR Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 316 LYS Chi-restraints excluded: chain a residue 320 GLU Chi-restraints excluded: chain a residue 340 LYS Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain a residue 352 VAL Chi-restraints excluded: chain c residue 24 LYS Chi-restraints excluded: chain c residue 25 GLU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 118 LEU Chi-restraints excluded: chain c residue 203 ILE Chi-restraints excluded: chain c residue 210 ILE Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 244 GLU Chi-restraints excluded: chain c residue 247 GLU Chi-restraints excluded: chain c residue 248 LYS Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 121 ARG Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 155 LEU Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain e residue 316 MET Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 79 ASP Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 102 GLU Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 222 GLU Chi-restraints excluded: chain i residue 262 GLN Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 321 ILE Chi-restraints excluded: chain i residue 328 ILE Chi-restraints excluded: chain i residue 341 VAL Chi-restraints excluded: chain i residue 346 LYS Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain k residue 132 VAL Chi-restraints excluded: chain k residue 148 VAL Chi-restraints excluded: chain k residue 154 GLU Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 204 ILE Chi-restraints excluded: chain k residue 255 ILE Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 274 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 289 GLU Chi-restraints excluded: chain k residue 338 THR Chi-restraints excluded: chain k residue 341 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 39 GLN Chi-restraints excluded: chain m residue 57 ASN Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 72 VAL Chi-restraints excluded: chain o residue 50 ARG Chi-restraints excluded: chain o residue 70 ILE Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain o residue 87 LYS Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 117 LEU Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain b residue 149 MET Chi-restraints excluded: chain b residue 151 THR Chi-restraints excluded: chain b residue 178 THR Chi-restraints excluded: chain b residue 186 GLN Chi-restraints excluded: chain b residue 213 ARG Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 335 LEU Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain b residue 350 LEU Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 71 THR Chi-restraints excluded: chain d residue 107 THR Chi-restraints excluded: chain d residue 118 LEU Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain d residue 150 GLU Chi-restraints excluded: chain d residue 210 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain d residue 261 LEU Chi-restraints excluded: chain f residue 52 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 116 GLU Chi-restraints excluded: chain f residue 127 LEU Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 227 MET Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 240 SER Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 258 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 117 LEU Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 210 THR Chi-restraints excluded: chain j residue 222 GLU Chi-restraints excluded: chain j residue 225 ARG Chi-restraints excluded: chain j residue 228 ASP Chi-restraints excluded: chain j residue 261 GLU Chi-restraints excluded: chain j residue 265 ILE Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 328 ILE Chi-restraints excluded: chain j residue 341 VAL Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 111 PHE Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain l residue 148 VAL Chi-restraints excluded: chain l residue 188 THR Chi-restraints excluded: chain l residue 203 ARG Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 316 LYS Chi-restraints excluded: chain l residue 338 THR Chi-restraints excluded: chain l residue 341 VAL Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain l residue 351 MET Chi-restraints excluded: chain n residue 38 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain p residue 41 VAL Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 66 TYR Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 39 GLN Chi-restraints excluded: chain r residue 54 ARG Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 62 ASP Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain v residue 51 ILE Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 89 VAL Chi-restraints excluded: chain v residue 102 ILE Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 24 LYS Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 139 ILE Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain M residue 308 SER Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 109 THR Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 148 VAL Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 210 THR Chi-restraints excluded: chain N residue 247 VAL Chi-restraints excluded: chain N residue 261 GLU Chi-restraints excluded: chain N residue 333 LYS Chi-restraints excluded: chain N residue 351 MET Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 118 LEU Chi-restraints excluded: chain O residue 201 LEU Chi-restraints excluded: chain O residue 232 GLU Chi-restraints excluded: chain O residue 247 GLU Chi-restraints excluded: chain O residue 261 LEU Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain P residue 53 HIS Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 116 GLU Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 208 VAL Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 227 MET Chi-restraints excluded: chain P residue 238 HIS Chi-restraints excluded: chain P residue 260 THR Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 306 SER Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 79 ASP Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 280 ASN Chi-restraints excluded: chain R residue 310 LYS Chi-restraints excluded: chain R residue 328 ILE Chi-restraints excluded: chain R residue 341 VAL Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain R residue 351 MET Chi-restraints excluded: chain S residue 127 THR Chi-restraints excluded: chain S residue 140 VAL Chi-restraints excluded: chain S residue 148 VAL Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain S residue 204 ILE Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 289 GLU Chi-restraints excluded: chain S residue 316 LYS Chi-restraints excluded: chain S residue 349 ASN Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 89 VAL Chi-restraints excluded: chain U residue 32 VAL Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain W residue 88 VAL Chi-restraints excluded: chain X residue 39 GLN Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 62 ASP Chi-restraints excluded: chain X residue 103 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 274 optimal weight: 1.9990 chunk 734 optimal weight: 0.9990 chunk 161 optimal weight: 6.9990 chunk 478 optimal weight: 70.0000 chunk 201 optimal weight: 0.7980 chunk 816 optimal weight: 0.8980 chunk 677 optimal weight: 6.9990 chunk 378 optimal weight: 2.9990 chunk 67 optimal weight: 5.9990 chunk 270 optimal weight: 1.9990 chunk 428 optimal weight: 2.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 123 ASN ** G 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 302 GLN ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 114 GLN i 123 ASN k 302 GLN ** q 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 80 ASN f 305 ASN ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 239 GLN j 337 ASN ** l 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 57 ASN p 80 ASN ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 267 GLN R 280 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 186 GLN ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 80 ASN W 57 ASN ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7472 moved from start: 0.3209 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.883 70385 Z= 0.353 Angle : 0.733 29.028 95107 Z= 0.385 Chirality : 0.047 0.251 10792 Planarity : 0.005 0.076 12405 Dihedral : 5.942 59.020 9761 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 15.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.35 % Favored : 92.65 % Rotamer: Outliers : 6.02 % Allowed : 26.55 % Favored : 67.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.33 (0.09), residues: 8570 helix: 1.43 (0.08), residues: 4282 sheet: -0.80 (0.15), residues: 1215 loop : -2.46 (0.10), residues: 3073 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP L 106 HIS 0.004 0.001 HIS d 53 PHE 0.028 0.002 PHE N 308 TYR 0.031 0.002 TYR d 294 ARG 0.012 0.001 ARG M 259 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3853 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 3404 time to evaluate : 6.044 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ILE cc_start: 0.8782 (mt) cc_final: 0.8463 (mm) REVERT: A 71 THR cc_start: 0.8731 (t) cc_final: 0.8415 (p) REVERT: A 85 LYS cc_start: 0.8569 (OUTLIER) cc_final: 0.8349 (mtpm) REVERT: A 95 TRP cc_start: 0.8420 (p-90) cc_final: 0.8144 (p-90) REVERT: A 104 TYR cc_start: 0.8475 (t80) cc_final: 0.8245 (t80) REVERT: A 116 GLU cc_start: 0.8156 (tm-30) cc_final: 0.7546 (tm-30) REVERT: A 198 MET cc_start: 0.8182 (tmm) cc_final: 0.7509 (tmm) REVERT: A 209 ARG cc_start: 0.6984 (mmm160) cc_final: 0.6704 (mmp-170) REVERT: A 230 GLU cc_start: 0.8320 (tm-30) cc_final: 0.7831 (tm-30) REVERT: A 259 ARG cc_start: 0.7204 (ttp80) cc_final: 0.6847 (ttp80) REVERT: A 283 PHE cc_start: 0.7468 (m-10) cc_final: 0.7058 (m-80) REVERT: A 314 MET cc_start: 0.7603 (ttt) cc_final: 0.7227 (ttt) REVERT: B 119 GLU cc_start: 0.7871 (tm-30) cc_final: 0.7466 (tm-30) REVERT: B 133 LYS cc_start: 0.7666 (tptm) cc_final: 0.7011 (mmmm) REVERT: B 142 GLU cc_start: 0.7128 (tp30) cc_final: 0.6886 (tp30) REVERT: B 143 LEU cc_start: 0.7481 (mt) cc_final: 0.7019 (mt) REVERT: B 149 MET cc_start: 0.7346 (mtp) cc_final: 0.7138 (mtp) REVERT: B 174 LEU cc_start: 0.8693 (OUTLIER) cc_final: 0.8451 (mm) REVERT: B 181 ASP cc_start: 0.7967 (p0) cc_final: 0.7314 (p0) REVERT: B 182 ASP cc_start: 0.7323 (m-30) cc_final: 0.6673 (m-30) REVERT: B 186 GLN cc_start: 0.8068 (OUTLIER) cc_final: 0.7716 (mm-40) REVERT: B 222 GLU cc_start: 0.7870 (tp30) cc_final: 0.7203 (tp30) REVERT: B 237 ASN cc_start: 0.7796 (m-40) cc_final: 0.7490 (m-40) REVERT: B 262 GLN cc_start: 0.8576 (tp40) cc_final: 0.7828 (tp40) REVERT: B 266 ARG cc_start: 0.8316 (ptp90) cc_final: 0.7774 (ptp90) REVERT: B 276 GLN cc_start: 0.8031 (tm-30) cc_final: 0.7688 (tm-30) REVERT: B 289 GLU cc_start: 0.7210 (tm-30) cc_final: 0.6984 (tm-30) REVERT: B 315 TYR cc_start: 0.8736 (t80) cc_final: 0.8278 (t80) REVERT: B 331 MET cc_start: 0.8260 (mmm) cc_final: 0.7670 (mmm) REVERT: B 344 ASN cc_start: 0.8573 (t0) cc_final: 0.8334 (t0) REVERT: B 345 ASP cc_start: 0.7893 (t0) cc_final: 0.7652 (t0) REVERT: C 24 LYS cc_start: 0.7128 (OUTLIER) cc_final: 0.6776 (mtmm) REVERT: C 25 GLU cc_start: 0.6411 (OUTLIER) cc_final: 0.5974 (pp20) REVERT: C 63 LYS cc_start: 0.8588 (mmmt) cc_final: 0.8232 (mmmt) REVERT: C 72 MET cc_start: 0.7861 (ppp) cc_final: 0.7547 (ppp) REVERT: C 87 LEU cc_start: 0.8600 (mt) cc_final: 0.8328 (mt) REVERT: C 92 TYR cc_start: 0.8643 (p90) cc_final: 0.8252 (p90) REVERT: C 114 GLN cc_start: 0.7848 (mt0) cc_final: 0.7553 (mt0) REVERT: C 116 GLU cc_start: 0.7217 (tm-30) cc_final: 0.6848 (tm-30) REVERT: C 133 ARG cc_start: 0.7581 (ptp90) cc_final: 0.7305 (ptt-90) REVERT: C 139 ILE cc_start: 0.8934 (mm) cc_final: 0.8504 (mm) REVERT: C 214 ASN cc_start: 0.8529 (m-40) cc_final: 0.8054 (m-40) REVERT: C 221 GLU cc_start: 0.7457 (tm-30) cc_final: 0.6902 (tm-30) REVERT: C 237 ARG cc_start: 0.7531 (tmm-80) cc_final: 0.7073 (tmm-80) REVERT: C 243 GLN cc_start: 0.7637 (tp40) cc_final: 0.7288 (tp40) REVERT: C 247 GLU cc_start: 0.6915 (OUTLIER) cc_final: 0.6330 (pm20) REVERT: C 261 LEU cc_start: 0.7956 (OUTLIER) cc_final: 0.7726 (tp) REVERT: C 274 GLU cc_start: 0.7950 (tp30) cc_final: 0.7634 (tp30) REVERT: C 294 TYR cc_start: 0.8515 (t80) cc_final: 0.8100 (t80) REVERT: C 321 ASP cc_start: 0.8063 (p0) cc_final: 0.7654 (p0) REVERT: D 24 LYS cc_start: 0.8373 (mmmt) cc_final: 0.8166 (mmmt) REVERT: D 64 MET cc_start: 0.7703 (mmp) cc_final: 0.7472 (mmp) REVERT: D 99 ASP cc_start: 0.7457 (t70) cc_final: 0.6984 (t0) REVERT: D 121 ARG cc_start: 0.7540 (mmp80) cc_final: 0.6924 (mmp80) REVERT: D 122 LYS cc_start: 0.9098 (tptp) cc_final: 0.8639 (tptp) REVERT: D 125 ASP cc_start: 0.8303 (m-30) cc_final: 0.7793 (m-30) REVERT: D 133 ARG cc_start: 0.8085 (mmm160) cc_final: 0.7475 (tpm170) REVERT: D 204 GLU cc_start: 0.7399 (pt0) cc_final: 0.7082 (pp20) REVERT: D 207 ASP cc_start: 0.6821 (t0) cc_final: 0.4996 (t0) REVERT: D 208 VAL cc_start: 0.8918 (OUTLIER) cc_final: 0.8339 (p) REVERT: D 209 ARG cc_start: 0.7429 (mmm-85) cc_final: 0.6580 (mmm-85) REVERT: D 212 GLN cc_start: 0.7131 (tm-30) cc_final: 0.6594 (tm-30) REVERT: D 256 GLU cc_start: 0.7823 (mm-30) cc_final: 0.6388 (mm-30) REVERT: D 259 ARG cc_start: 0.7909 (tmm-80) cc_final: 0.7474 (tmm-80) REVERT: D 287 PHE cc_start: 0.7958 (m-10) cc_final: 0.7652 (m-80) REVERT: D 326 MET cc_start: 0.8281 (tpp) cc_final: 0.7380 (mtp) REVERT: E 34 TYR cc_start: 0.7765 (t80) cc_final: 0.7421 (t80) REVERT: E 50 ARG cc_start: 0.6918 (mtt-85) cc_final: 0.6419 (mtt-85) REVERT: E 65 ARG cc_start: 0.7303 (mmt-90) cc_final: 0.7100 (mmt-90) REVERT: E 74 ASP cc_start: 0.8495 (t0) cc_final: 0.8225 (t70) REVERT: F 123 ASN cc_start: 0.8056 (t0) cc_final: 0.7851 (m-40) REVERT: F 124 TRP cc_start: 0.8859 (t60) cc_final: 0.8265 (t60) REVERT: F 160 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7321 (tm-30) REVERT: F 175 TYR cc_start: 0.8133 (m-10) cc_final: 0.6579 (m-10) REVERT: F 190 SER cc_start: 0.8886 (p) cc_final: 0.8649 (t) REVERT: F 201 MET cc_start: 0.8196 (tpt) cc_final: 0.7856 (tpt) REVERT: F 205 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.8083 (mm) REVERT: F 217 GLN cc_start: 0.8022 (tm-30) cc_final: 0.7487 (tm-30) REVERT: F 224 ILE cc_start: 0.8905 (tp) cc_final: 0.8601 (tp) REVERT: F 235 ASP cc_start: 0.6765 (t0) cc_final: 0.6446 (t0) REVERT: F 237 ASN cc_start: 0.6361 (m110) cc_final: 0.5789 (m-40) REVERT: F 248 LYS cc_start: 0.7925 (pttp) cc_final: 0.7394 (pttp) REVERT: F 263 GLN cc_start: 0.8112 (tm-30) cc_final: 0.7393 (tm-30) REVERT: F 266 ARG cc_start: 0.7724 (tpp80) cc_final: 0.7387 (mmt-90) REVERT: F 293 TYR cc_start: 0.8529 (t80) cc_final: 0.8283 (t80) REVERT: F 327 TYR cc_start: 0.7609 (t80) cc_final: 0.7344 (t80) REVERT: F 331 MET cc_start: 0.8188 (mmm) cc_final: 0.7984 (mmm) REVERT: G 113 LYS cc_start: 0.8533 (mmmm) cc_final: 0.8323 (mmmm) REVERT: G 135 VAL cc_start: 0.7024 (OUTLIER) cc_final: 0.6804 (m) REVERT: G 155 ASN cc_start: 0.8051 (m110) cc_final: 0.7569 (m110) REVERT: G 160 GLU cc_start: 0.7375 (pm20) cc_final: 0.7076 (pm20) REVERT: G 172 LYS cc_start: 0.9096 (tptt) cc_final: 0.8835 (tptt) REVERT: G 182 ASP cc_start: 0.6850 (t0) cc_final: 0.6306 (t0) REVERT: G 207 GLU cc_start: 0.7693 (tt0) cc_final: 0.7280 (tt0) REVERT: G 218 ARG cc_start: 0.7462 (ptp-110) cc_final: 0.6779 (ptt-90) REVERT: G 221 GLU cc_start: 0.8282 (tp30) cc_final: 0.7697 (tp30) REVERT: G 233 LEU cc_start: 0.8657 (mt) cc_final: 0.8088 (pt) REVERT: G 274 GLU cc_start: 0.7408 (tp30) cc_final: 0.7160 (tp30) REVERT: G 296 GLN cc_start: 0.8349 (tt0) cc_final: 0.7997 (tt0) REVERT: G 324 GLU cc_start: 0.7492 (tm-30) cc_final: 0.6960 (tm-30) REVERT: G 333 LYS cc_start: 0.8531 (ttmm) cc_final: 0.8262 (ttmm) REVERT: H 52 ASN cc_start: 0.8134 (m110) cc_final: 0.7505 (m-40) REVERT: H 54 ARG cc_start: 0.8156 (ptt90) cc_final: 0.7884 (ppt170) REVERT: H 55 GLU cc_start: 0.8030 (pt0) cc_final: 0.7473 (pp20) REVERT: H 61 LYS cc_start: 0.8301 (mptt) cc_final: 0.7854 (mmtm) REVERT: H 87 LYS cc_start: 0.8598 (OUTLIER) cc_final: 0.8132 (tptm) REVERT: I 34 TYR cc_start: 0.8784 (t80) cc_final: 0.8284 (t80) REVERT: I 39 GLN cc_start: 0.7947 (mt0) cc_final: 0.7674 (mt0) REVERT: I 51 ILE cc_start: 0.8381 (mt) cc_final: 0.8160 (mt) REVERT: I 52 ASN cc_start: 0.7860 (p0) cc_final: 0.7607 (p0) REVERT: I 56 ILE cc_start: 0.8423 (mm) cc_final: 0.8045 (mm) REVERT: I 86 VAL cc_start: 0.8766 (t) cc_final: 0.8531 (m) REVERT: I 103 PHE cc_start: 0.8987 (m-10) cc_final: 0.8608 (m-10) REVERT: J 74 ASP cc_start: 0.8968 (t0) cc_final: 0.8665 (t0) REVERT: J 80 ASN cc_start: 0.8659 (m110) cc_final: 0.8292 (m110) REVERT: K 54 ARG cc_start: 0.7326 (mtm110) cc_final: 0.6984 (mtm110) REVERT: K 60 LYS cc_start: 0.8854 (ptpp) cc_final: 0.8416 (ptpp) REVERT: K 64 ASN cc_start: 0.8653 (m-40) cc_final: 0.8253 (m110) REVERT: K 85 ASN cc_start: 0.8832 (t0) cc_final: 0.8595 (t0) REVERT: L 62 ASP cc_start: 0.8978 (OUTLIER) cc_final: 0.8661 (p0) REVERT: Y 18 MET cc_start: 0.7562 (mmm) cc_final: 0.7041 (mmm) REVERT: Y 69 ILE cc_start: 0.8939 (mp) cc_final: 0.8708 (mm) REVERT: Y 71 THR cc_start: 0.9112 (t) cc_final: 0.8812 (p) REVERT: Y 77 ASP cc_start: 0.8598 (OUTLIER) cc_final: 0.8176 (p0) REVERT: Y 85 LYS cc_start: 0.8601 (mttp) cc_final: 0.8101 (mtpp) REVERT: Y 116 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7317 (tm-30) REVERT: Y 198 MET cc_start: 0.7865 (tmm) cc_final: 0.7269 (tmm) REVERT: Y 218 GLU cc_start: 0.6564 (tm-30) cc_final: 0.6261 (tm-30) REVERT: Y 230 GLU cc_start: 0.8059 (tm-30) cc_final: 0.7564 (tm-30) REVERT: Y 259 ARG cc_start: 0.6991 (ttp80) cc_final: 0.6781 (ttp80) REVERT: Y 274 GLU cc_start: 0.7109 (mm-30) cc_final: 0.6527 (mm-30) REVERT: a 97 PHE cc_start: 0.7139 (m-80) cc_final: 0.6594 (m-10) REVERT: a 113 LYS cc_start: 0.8186 (mmmt) cc_final: 0.7624 (mmmt) REVERT: a 172 LYS cc_start: 0.8893 (mmmm) cc_final: 0.8693 (mmmm) REVERT: a 174 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8597 (mm) REVERT: a 192 LEU cc_start: 0.8349 (tp) cc_final: 0.7968 (tt) REVERT: a 219 GLU cc_start: 0.7559 (tt0) cc_final: 0.6955 (tt0) REVERT: a 221 GLU cc_start: 0.7971 (tp30) cc_final: 0.7595 (mm-30) REVERT: a 222 GLU cc_start: 0.8160 (tp30) cc_final: 0.7182 (tp30) REVERT: a 266 ARG cc_start: 0.8309 (ptp90) cc_final: 0.7727 (ptp90) REVERT: a 288 GLU cc_start: 0.7540 (tp30) cc_final: 0.6844 (tp30) REVERT: a 289 GLU cc_start: 0.7254 (tm-30) cc_final: 0.7025 (tm-30) REVERT: a 320 GLU cc_start: 0.8471 (OUTLIER) cc_final: 0.8199 (tp30) REVERT: a 350 LEU cc_start: 0.7611 (OUTLIER) cc_final: 0.7337 (pp) REVERT: a 351 MET cc_start: 0.6206 (tpp) cc_final: 0.5788 (tpp) REVERT: c 1 MET cc_start: 0.0078 (ttt) cc_final: -0.0863 (ttt) REVERT: c 33 ARG cc_start: 0.6259 (tpt90) cc_final: 0.5986 (tpt90) REVERT: c 56 ILE cc_start: 0.8389 (mm) cc_final: 0.8077 (mm) REVERT: c 63 LYS cc_start: 0.8418 (mmmt) cc_final: 0.8000 (mmmt) REVERT: c 72 MET cc_start: 0.8429 (ppp) cc_final: 0.8056 (ppp) REVERT: c 82 LYS cc_start: 0.9197 (mttm) cc_final: 0.8605 (mttm) REVERT: c 92 TYR cc_start: 0.8748 (p90) cc_final: 0.8170 (p90) REVERT: c 111 ASP cc_start: 0.8153 (t0) cc_final: 0.7742 (t0) REVERT: c 139 ILE cc_start: 0.8998 (mm) cc_final: 0.8702 (mm) REVERT: c 237 ARG cc_start: 0.7523 (ttp80) cc_final: 0.6841 (ttp80) REVERT: c 241 GLN cc_start: 0.7080 (OUTLIER) cc_final: 0.6422 (pm20) REVERT: c 247 GLU cc_start: 0.6593 (OUTLIER) cc_final: 0.6294 (pm20) REVERT: c 274 GLU cc_start: 0.7613 (tp30) cc_final: 0.7243 (tp30) REVERT: c 288 SER cc_start: 0.8730 (t) cc_final: 0.8389 (p) REVERT: c 294 TYR cc_start: 0.8423 (t80) cc_final: 0.8138 (t80) REVERT: e 118 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8818 (pp) REVERT: e 119 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8950 (pp) REVERT: e 120 LYS cc_start: 0.8727 (pptt) cc_final: 0.8239 (pptt) REVERT: e 122 LYS cc_start: 0.9059 (tptp) cc_final: 0.8603 (tptp) REVERT: e 126 ARG cc_start: 0.8375 (mmm-85) cc_final: 0.8124 (mmm-85) REVERT: e 133 ARG cc_start: 0.7812 (mmm160) cc_final: 0.7322 (tpm170) REVERT: e 153 ASP cc_start: 0.8412 (t0) cc_final: 0.8039 (t0) REVERT: e 212 GLN cc_start: 0.7421 (tm-30) cc_final: 0.6886 (tm-30) REVERT: e 226 ARG cc_start: 0.7950 (tmm-80) cc_final: 0.7279 (ttp80) REVERT: e 287 PHE cc_start: 0.8138 (m-10) cc_final: 0.7632 (m-10) REVERT: e 304 GLU cc_start: 0.7217 (tm-30) cc_final: 0.6765 (tm-30) REVERT: e 305 ASN cc_start: 0.8412 (m-40) cc_final: 0.7617 (m110) REVERT: g 34 TYR cc_start: 0.7847 (t80) cc_final: 0.7546 (t80) REVERT: g 43 ASN cc_start: 0.8316 (t0) cc_final: 0.8046 (t0) REVERT: g 55 GLU cc_start: 0.6891 (pp20) cc_final: 0.5867 (pp20) REVERT: g 57 ASN cc_start: 0.7887 (m-40) cc_final: 0.7175 (m-40) REVERT: g 60 LYS cc_start: 0.8976 (mtmt) cc_final: 0.8443 (mtmm) REVERT: g 76 LYS cc_start: 0.8795 (mmtm) cc_final: 0.8241 (pttt) REVERT: g 85 ASN cc_start: 0.8735 (m110) cc_final: 0.8477 (t0) REVERT: i 98 TYR cc_start: 0.8294 (p90) cc_final: 0.7893 (p90) REVERT: i 140 VAL cc_start: 0.8640 (m) cc_final: 0.8376 (p) REVERT: i 167 VAL cc_start: 0.7674 (p) cc_final: 0.7303 (m) REVERT: i 185 ARG cc_start: 0.7882 (ttm110) cc_final: 0.7587 (ttp80) REVERT: i 207 GLU cc_start: 0.6354 (mm-30) cc_final: 0.6066 (mm-30) REVERT: i 224 ILE cc_start: 0.9010 (tp) cc_final: 0.8693 (tp) REVERT: i 237 ASN cc_start: 0.7513 (m-40) cc_final: 0.7088 (m-40) REVERT: i 239 GLN cc_start: 0.8394 (mt0) cc_final: 0.8079 (mm-40) REVERT: i 262 GLN cc_start: 0.8168 (OUTLIER) cc_final: 0.7916 (mm110) REVERT: i 291 ARG cc_start: 0.8171 (ttm110) cc_final: 0.7934 (ttm110) REVERT: i 293 TYR cc_start: 0.8272 (t80) cc_final: 0.7646 (t80) REVERT: i 300 GLU cc_start: 0.7712 (tp30) cc_final: 0.7440 (tp30) REVERT: i 310 LYS cc_start: 0.8405 (ptmt) cc_final: 0.7153 (ttpp) REVERT: i 313 PRO cc_start: 0.7769 (Cg_exo) cc_final: 0.7484 (Cg_endo) REVERT: i 327 TYR cc_start: 0.7859 (t80) cc_final: 0.7232 (t80) REVERT: i 331 MET cc_start: 0.8210 (tpt) cc_final: 0.7999 (mmm) REVERT: i 333 LYS cc_start: 0.8226 (ttmm) cc_final: 0.7967 (ttmm) REVERT: i 351 MET cc_start: 0.6894 (ttp) cc_final: 0.6349 (mtp) REVERT: k 117 LEU cc_start: 0.8127 (mm) cc_final: 0.7852 (mt) REVERT: k 118 VAL cc_start: 0.8642 (OUTLIER) cc_final: 0.8406 (p) REVERT: k 154 GLU cc_start: 0.7569 (OUTLIER) cc_final: 0.7163 (tm-30) REVERT: k 182 ASP cc_start: 0.6943 (t0) cc_final: 0.5851 (t0) REVERT: k 186 GLN cc_start: 0.8162 (mm-40) cc_final: 0.7595 (mm-40) REVERT: k 207 GLU cc_start: 0.7869 (tt0) cc_final: 0.7428 (tt0) REVERT: k 216 THR cc_start: 0.8297 (t) cc_final: 0.7826 (p) REVERT: k 217 GLN cc_start: 0.8452 (tt0) cc_final: 0.8145 (tp40) REVERT: k 219 GLU cc_start: 0.8236 (tt0) cc_final: 0.7606 (tt0) REVERT: k 221 GLU cc_start: 0.8382 (tp30) cc_final: 0.8113 (tp30) REVERT: k 259 GLU cc_start: 0.6989 (mp0) cc_final: 0.6308 (mp0) REVERT: k 276 GLN cc_start: 0.7957 (tp40) cc_final: 0.7703 (tp40) REVERT: k 296 GLN cc_start: 0.7886 (tp40) cc_final: 0.7271 (tp40) REVERT: k 324 GLU cc_start: 0.7349 (tm-30) cc_final: 0.6971 (tm-30) REVERT: m 34 TYR cc_start: 0.8569 (t80) cc_final: 0.7971 (t80) REVERT: m 38 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8483 (mm) REVERT: m 52 ASN cc_start: 0.7392 (m-40) cc_final: 0.6591 (m-40) REVERT: m 55 GLU cc_start: 0.7505 (pp20) cc_final: 0.6733 (pp20) REVERT: o 42 ASN cc_start: 0.7532 (p0) cc_final: 0.7195 (p0) REVERT: o 43 ASN cc_start: 0.8039 (t0) cc_final: 0.7270 (t0) REVERT: o 50 ARG cc_start: 0.7283 (OUTLIER) cc_final: 0.6818 (mmm160) REVERT: q 39 GLN cc_start: 0.9196 (mm-40) cc_final: 0.8782 (mm110) REVERT: q 60 LYS cc_start: 0.8263 (mmmm) cc_final: 0.8019 (mmmm) REVERT: s 43 ASN cc_start: 0.7907 (m-40) cc_final: 0.7158 (m110) REVERT: s 50 ARG cc_start: 0.7873 (ttm110) cc_final: 0.7484 (mtm-85) REVERT: s 60 LYS cc_start: 0.8635 (ptpp) cc_final: 0.7647 (ptpp) REVERT: u 50 ARG cc_start: 0.7599 (tpt90) cc_final: 0.7059 (tpt90) REVERT: u 56 ILE cc_start: 0.8111 (OUTLIER) cc_final: 0.7732 (tp) REVERT: Z 36 LYS cc_start: 0.7726 (ptmt) cc_final: 0.7118 (pttp) REVERT: Z 69 ILE cc_start: 0.8901 (mp) cc_final: 0.8360 (mm) REVERT: Z 71 THR cc_start: 0.9010 (t) cc_final: 0.8575 (p) REVERT: Z 77 ASP cc_start: 0.8793 (p0) cc_final: 0.8427 (p0) REVERT: Z 78 ARG cc_start: 0.8232 (ttm-80) cc_final: 0.7766 (mtp-110) REVERT: Z 85 LYS cc_start: 0.8899 (mttp) cc_final: 0.8504 (mtmp) REVERT: Z 96 ARG cc_start: 0.7011 (tpp80) cc_final: 0.6272 (ttm170) REVERT: Z 116 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7322 (tm-30) REVERT: Z 120 LYS cc_start: 0.9070 (ttmm) cc_final: 0.8672 (ttmm) REVERT: Z 133 ARG cc_start: 0.7577 (mtm110) cc_final: 0.7274 (mtm-85) REVERT: Z 137 LYS cc_start: 0.8701 (mmpt) cc_final: 0.8390 (mmpt) REVERT: Z 142 ASP cc_start: 0.7794 (p0) cc_final: 0.7249 (p0) REVERT: Z 198 MET cc_start: 0.7837 (tmm) cc_final: 0.7157 (tmm) REVERT: Z 218 GLU cc_start: 0.6352 (tm-30) cc_final: 0.6058 (tm-30) REVERT: Z 237 ARG cc_start: 0.7875 (tmm-80) cc_final: 0.7551 (ttt90) REVERT: Z 243 GLN cc_start: 0.7185 (tp-100) cc_final: 0.6795 (tp-100) REVERT: Z 259 ARG cc_start: 0.7179 (tmm160) cc_final: 0.6829 (ttp80) REVERT: b 113 LYS cc_start: 0.5530 (mptt) cc_final: 0.5260 (mmtt) REVERT: b 133 LYS cc_start: 0.7495 (tptm) cc_final: 0.7094 (mmmm) REVERT: b 169 ASN cc_start: 0.8222 (t0) cc_final: 0.7727 (t0) REVERT: b 171 GLU cc_start: 0.8169 (pp20) cc_final: 0.7937 (pp20) REVERT: b 178 THR cc_start: 0.7534 (OUTLIER) cc_final: 0.7295 (m) REVERT: b 192 LEU cc_start: 0.8466 (tp) cc_final: 0.8123 (tt) REVERT: b 196 ILE cc_start: 0.8720 (tp) cc_final: 0.8421 (tt) REVERT: b 213 ARG cc_start: 0.6834 (OUTLIER) cc_final: 0.6325 (ttp-110) REVERT: b 219 GLU cc_start: 0.7605 (tt0) cc_final: 0.7116 (tt0) REVERT: b 222 GLU cc_start: 0.7955 (tp30) cc_final: 0.7156 (tp30) REVERT: b 266 ARG cc_start: 0.8379 (ptp90) cc_final: 0.7708 (ptp90) REVERT: b 288 GLU cc_start: 0.7718 (tp30) cc_final: 0.7000 (tp30) REVERT: b 294 LYS cc_start: 0.8784 (tmtt) cc_final: 0.8479 (ttpp) REVERT: b 332 GLU cc_start: 0.7717 (tm-30) cc_final: 0.7486 (tm-30) REVERT: d 25 GLU cc_start: 0.6887 (OUTLIER) cc_final: 0.6285 (pp20) REVERT: d 33 ARG cc_start: 0.7200 (mmm160) cc_final: 0.6964 (mmm160) REVERT: d 72 MET cc_start: 0.7717 (ppp) cc_final: 0.7351 (ppp) REVERT: d 78 ARG cc_start: 0.8401 (ttm-80) cc_final: 0.8101 (mtp85) REVERT: d 87 LEU cc_start: 0.8839 (mt) cc_final: 0.8541 (mt) REVERT: d 111 ASP cc_start: 0.7868 (t0) cc_final: 0.7408 (t0) REVERT: d 116 GLU cc_start: 0.7324 (tm-30) cc_final: 0.6866 (tm-30) REVERT: d 126 ARG cc_start: 0.8531 (tpp80) cc_final: 0.8136 (tpp80) REVERT: d 133 ARG cc_start: 0.7792 (mtm-85) cc_final: 0.7573 (mtm-85) REVERT: d 135 ASP cc_start: 0.7670 (t70) cc_final: 0.7112 (t0) REVERT: d 139 ILE cc_start: 0.8914 (mm) cc_final: 0.8449 (mm) REVERT: d 149 LEU cc_start: 0.7908 (mt) cc_final: 0.7687 (mt) REVERT: d 150 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.8072 (tp30) REVERT: d 230 GLU cc_start: 0.8288 (tm-30) cc_final: 0.7820 (tm-30) REVERT: d 231 ARG cc_start: 0.7872 (mtp85) cc_final: 0.7522 (mtp85) REVERT: d 256 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7356 (mm-30) REVERT: d 274 GLU cc_start: 0.7626 (tp30) cc_final: 0.7296 (tp30) REVERT: d 281 LYS cc_start: 0.8267 (tmtt) cc_final: 0.8021 (tptp) REVERT: f 27 GLU cc_start: 0.6906 (mp0) cc_final: 0.6586 (mp0) REVERT: f 87 LEU cc_start: 0.8688 (tp) cc_final: 0.8304 (tt) REVERT: f 90 ASP cc_start: 0.8239 (t0) cc_final: 0.7519 (t0) REVERT: f 99 ASP cc_start: 0.7605 (t70) cc_final: 0.7357 (t0) REVERT: f 116 GLU cc_start: 0.7122 (OUTLIER) cc_final: 0.6346 (pm20) REVERT: f 120 LYS cc_start: 0.8738 (ptpt) cc_final: 0.8440 (ptpt) REVERT: f 122 LYS cc_start: 0.8646 (tptp) cc_final: 0.8311 (tptp) REVERT: f 128 ARG cc_start: 0.7801 (ptm160) cc_final: 0.7535 (ttp80) REVERT: f 133 ARG cc_start: 0.7730 (mmm160) cc_final: 0.7343 (tpt90) REVERT: f 152 ARG cc_start: 0.8358 (ttt90) cc_final: 0.7683 (ttt180) REVERT: f 206 VAL cc_start: 0.6817 (t) cc_final: 0.6323 (m) REVERT: f 212 GLN cc_start: 0.7288 (tm-30) cc_final: 0.6504 (tm-30) REVERT: f 213 ILE cc_start: 0.8465 (mp) cc_final: 0.8117 (mp) REVERT: f 221 GLU cc_start: 0.6760 (tp30) cc_final: 0.6510 (tp30) REVERT: f 232 GLU cc_start: 0.7819 (tp30) cc_final: 0.7382 (tp30) REVERT: f 250 ARG cc_start: 0.8155 (tpp80) cc_final: 0.7859 (mmt90) REVERT: f 287 PHE cc_start: 0.8218 (m-10) cc_final: 0.7627 (m-10) REVERT: h 34 TYR cc_start: 0.7842 (t80) cc_final: 0.7414 (t80) REVERT: h 40 GLU cc_start: 0.8292 (tt0) cc_final: 0.8006 (tt0) REVERT: h 44 ASP cc_start: 0.7401 (t0) cc_final: 0.7167 (t0) REVERT: h 60 LYS cc_start: 0.8757 (mttp) cc_final: 0.8103 (mttm) REVERT: j 104 GLU cc_start: 0.8334 (OUTLIER) cc_final: 0.7785 (mm-30) REVERT: j 109 THR cc_start: 0.7467 (p) cc_final: 0.7255 (p) REVERT: j 123 ASN cc_start: 0.7671 (m-40) cc_final: 0.7464 (m-40) REVERT: j 128 PHE cc_start: 0.8443 (m-10) cc_final: 0.8075 (m-10) REVERT: j 138 GLU cc_start: 0.7053 (mm-30) cc_final: 0.6846 (mm-30) REVERT: j 203 ARG cc_start: 0.7626 (mtp85) cc_final: 0.7053 (mtp85) REVERT: j 217 GLN cc_start: 0.8269 (tm-30) cc_final: 0.7615 (tm-30) REVERT: j 218 ARG cc_start: 0.8202 (ttp80) cc_final: 0.7785 (tmm-80) REVERT: j 224 ILE cc_start: 0.9043 (tp) cc_final: 0.8814 (tp) REVERT: j 245 GLU cc_start: 0.7910 (mp0) cc_final: 0.7459 (mp0) REVERT: j 255 ILE cc_start: 0.8733 (mm) cc_final: 0.8495 (mm) REVERT: j 263 GLN cc_start: 0.8377 (tm-30) cc_final: 0.7823 (tm-30) REVERT: j 313 PRO cc_start: 0.8150 (Cg_exo) cc_final: 0.7928 (Cg_endo) REVERT: j 324 GLU cc_start: 0.7696 (tt0) cc_final: 0.7329 (tt0) REVERT: l 151 THR cc_start: 0.8344 (p) cc_final: 0.8111 (p) REVERT: l 155 ASN cc_start: 0.8157 (m110) cc_final: 0.7668 (m110) REVERT: l 160 GLU cc_start: 0.7710 (pm20) cc_final: 0.7369 (pm20) REVERT: l 172 LYS cc_start: 0.9050 (tptt) cc_final: 0.8569 (tptt) REVERT: l 203 ARG cc_start: 0.7226 (ttt90) cc_final: 0.6869 (tmt-80) REVERT: l 207 GLU cc_start: 0.7406 (tt0) cc_final: 0.6799 (tt0) REVERT: l 216 THR cc_start: 0.8182 (t) cc_final: 0.7753 (p) REVERT: l 217 GLN cc_start: 0.8374 (tt0) cc_final: 0.7702 (tm-30) REVERT: l 218 ARG cc_start: 0.7478 (mtm110) cc_final: 0.7205 (ptp-110) REVERT: l 221 GLU cc_start: 0.8275 (tp30) cc_final: 0.8017 (tp30) REVERT: l 274 GLU cc_start: 0.7088 (tp30) cc_final: 0.6693 (tp30) REVERT: l 304 GLU cc_start: 0.7408 (tp30) cc_final: 0.7008 (tp30) REVERT: l 324 GLU cc_start: 0.7553 (tm-30) cc_final: 0.7232 (tm-30) REVERT: l 333 LYS cc_start: 0.8531 (ttmm) cc_final: 0.8170 (ttmm) REVERT: n 40 GLU cc_start: 0.7601 (tt0) cc_final: 0.7400 (tt0) REVERT: n 48 GLU cc_start: 0.7276 (tt0) cc_final: 0.6923 (tt0) REVERT: n 52 ASN cc_start: 0.7643 (m-40) cc_final: 0.6838 (m-40) REVERT: n 55 GLU cc_start: 0.7355 (pp20) cc_final: 0.6710 (pp20) REVERT: n 60 LYS cc_start: 0.8487 (mtpp) cc_final: 0.8166 (mtpp) REVERT: n 84 LYS cc_start: 0.8613 (tppp) cc_final: 0.8379 (mmmm) REVERT: n 87 LYS cc_start: 0.8425 (tttp) cc_final: 0.8190 (tttp) REVERT: n 109 MET cc_start: 0.6592 (ptt) cc_final: 0.6336 (ptt) REVERT: p 41 VAL cc_start: 0.8777 (OUTLIER) cc_final: 0.8447 (m) REVERT: p 42 ASN cc_start: 0.8085 (p0) cc_final: 0.7590 (p0) REVERT: p 43 ASN cc_start: 0.8069 (p0) cc_final: 0.7716 (p0) REVERT: p 52 ASN cc_start: 0.7784 (p0) cc_final: 0.7496 (p0) REVERT: p 62 ASP cc_start: 0.8458 (p0) cc_final: 0.7781 (p0) REVERT: p 64 ASN cc_start: 0.7767 (m-40) cc_final: 0.6702 (m-40) REVERT: p 84 LYS cc_start: 0.8506 (tppp) cc_final: 0.8275 (tppp) REVERT: r 54 ARG cc_start: 0.6302 (ptm160) cc_final: 0.5133 (ptm160) REVERT: r 80 ASN cc_start: 0.8760 (m110) cc_final: 0.8342 (m110) REVERT: t 39 GLN cc_start: 0.8706 (tp-100) cc_final: 0.7702 (tp-100) REVERT: t 42 ASN cc_start: 0.7844 (m110) cc_final: 0.7437 (m110) REVERT: t 43 ASN cc_start: 0.8320 (m-40) cc_final: 0.7364 (m110) REVERT: t 87 LYS cc_start: 0.8522 (tppp) cc_final: 0.8191 (tppp) REVERT: v 61 LYS cc_start: 0.8807 (pttp) cc_final: 0.8451 (mtmm) REVERT: v 91 GLU cc_start: 0.8160 (tm-30) cc_final: 0.7882 (pp20) REVERT: M 18 MET cc_start: 0.7348 (mmt) cc_final: 0.6818 (mmm) REVERT: M 24 LYS cc_start: 0.8036 (OUTLIER) cc_final: 0.7832 (ptpp) REVERT: M 69 ILE cc_start: 0.8799 (mp) cc_final: 0.8581 (mm) REVERT: M 71 THR cc_start: 0.8742 (t) cc_final: 0.8284 (p) REVERT: M 77 ASP cc_start: 0.8754 (p0) cc_final: 0.8382 (p0) REVERT: M 84 LYS cc_start: 0.8938 (mmtm) cc_final: 0.8549 (mmmt) REVERT: M 116 GLU cc_start: 0.7729 (tm-30) cc_final: 0.7239 (tm-30) REVERT: M 120 LYS cc_start: 0.8773 (tttm) cc_final: 0.8451 (ttmm) REVERT: M 125 ASP cc_start: 0.7844 (t0) cc_final: 0.7633 (t0) REVERT: M 134 LEU cc_start: 0.8312 (pp) cc_final: 0.7867 (pp) REVERT: M 137 LYS cc_start: 0.8707 (mmpt) cc_final: 0.8482 (mmpt) REVERT: M 139 ILE cc_start: 0.8967 (OUTLIER) cc_final: 0.8704 (tp) REVERT: M 198 MET cc_start: 0.7958 (tmm) cc_final: 0.7293 (tmm) REVERT: M 209 ARG cc_start: 0.7121 (mmm160) cc_final: 0.6914 (mmt180) REVERT: M 211 LYS cc_start: 0.8735 (ttpt) cc_final: 0.8443 (ttpt) REVERT: M 218 GLU cc_start: 0.6635 (tm-30) cc_final: 0.6367 (tm-30) REVERT: M 230 GLU cc_start: 0.8133 (tm-30) cc_final: 0.7761 (tm-30) REVERT: M 271 MET cc_start: 0.8186 (ptt) cc_final: 0.7778 (ptm) REVERT: M 274 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7345 (tm-30) REVERT: M 287 PHE cc_start: 0.7582 (m-80) cc_final: 0.6886 (m-80) REVERT: M 294 TYR cc_start: 0.8461 (t80) cc_final: 0.8118 (t80) REVERT: M 313 VAL cc_start: 0.8351 (t) cc_final: 0.8002 (p) REVERT: N 142 GLU cc_start: 0.6468 (tp30) cc_final: 0.6099 (tp30) REVERT: N 156 VAL cc_start: 0.8148 (OUTLIER) cc_final: 0.7900 (p) REVERT: N 166 ARG cc_start: 0.7860 (tpt170) cc_final: 0.7515 (tpt170) REVERT: N 169 ASN cc_start: 0.8193 (t0) cc_final: 0.7656 (t0) REVERT: N 171 GLU cc_start: 0.8304 (pp20) cc_final: 0.7914 (pp20) REVERT: N 172 LYS cc_start: 0.8794 (mmmm) cc_final: 0.8386 (mmmm) REVERT: N 181 ASP cc_start: 0.8054 (p0) cc_final: 0.7479 (p0) REVERT: N 182 ASP cc_start: 0.7760 (m-30) cc_final: 0.7123 (m-30) REVERT: N 186 GLN cc_start: 0.8289 (OUTLIER) cc_final: 0.7730 (mm-40) REVERT: N 192 LEU cc_start: 0.8041 (tp) cc_final: 0.7709 (tt) REVERT: N 215 ASP cc_start: 0.7976 (t70) cc_final: 0.7531 (t70) REVERT: N 217 GLN cc_start: 0.7837 (mm110) cc_final: 0.7188 (mm-40) REVERT: N 221 GLU cc_start: 0.8006 (tp30) cc_final: 0.7750 (mm-30) REVERT: N 222 GLU cc_start: 0.7945 (tp30) cc_final: 0.7093 (tp30) REVERT: N 262 GLN cc_start: 0.8512 (tp-100) cc_final: 0.8178 (tp40) REVERT: N 266 ARG cc_start: 0.8269 (ptp90) cc_final: 0.7655 (ptp90) REVERT: N 272 THR cc_start: 0.8076 (m) cc_final: 0.7814 (p) REVERT: N 276 GLN cc_start: 0.7640 (tp40) cc_final: 0.7367 (tp40) REVERT: N 288 GLU cc_start: 0.7687 (tp30) cc_final: 0.7015 (tp30) REVERT: N 291 ARG cc_start: 0.7644 (ttp-170) cc_final: 0.7195 (ttp80) REVERT: N 320 GLU cc_start: 0.8338 (tp30) cc_final: 0.7932 (tp30) REVERT: N 324 GLU cc_start: 0.6918 (tm-30) cc_final: 0.6572 (tm-30) REVERT: N 345 ASP cc_start: 0.7106 (t0) cc_final: 0.6659 (t0) REVERT: N 351 MET cc_start: 0.7562 (OUTLIER) cc_final: 0.7338 (ttm) REVERT: O 40 ASP cc_start: 0.8418 (p0) cc_final: 0.5864 (t70) REVERT: O 41 ASP cc_start: 0.7324 (m-30) cc_final: 0.6672 (m-30) REVERT: O 72 MET cc_start: 0.7729 (ppp) cc_final: 0.7417 (ppp) REVERT: O 87 LEU cc_start: 0.8725 (mt) cc_final: 0.8289 (mm) REVERT: O 92 TYR cc_start: 0.8810 (p90) cc_final: 0.8433 (p90) REVERT: O 94 LYS cc_start: 0.8118 (mmmm) cc_final: 0.7756 (mmmm) REVERT: O 102 ARG cc_start: 0.8334 (mtp-110) cc_final: 0.7910 (mtp-110) REVERT: O 111 ASP cc_start: 0.7739 (t0) cc_final: 0.7163 (t0) REVERT: O 116 GLU cc_start: 0.7366 (tm-30) cc_final: 0.7011 (tm-30) REVERT: O 130 GLU cc_start: 0.8313 (tt0) cc_final: 0.8008 (tp30) REVERT: O 134 LEU cc_start: 0.8574 (tp) cc_final: 0.7782 (tp) REVERT: O 135 ASP cc_start: 0.7667 (t0) cc_final: 0.7114 (t70) REVERT: O 139 ILE cc_start: 0.8843 (mm) cc_final: 0.8301 (mm) REVERT: O 201 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7754 (tt) REVERT: O 214 ASN cc_start: 0.8542 (m-40) cc_final: 0.7958 (m-40) REVERT: O 221 GLU cc_start: 0.7289 (tm-30) cc_final: 0.6547 (tm-30) REVERT: O 232 GLU cc_start: 0.8042 (tp30) cc_final: 0.7673 (mp0) REVERT: O 237 ARG cc_start: 0.7651 (tmm-80) cc_final: 0.6955 (tmm-80) REVERT: O 241 GLN cc_start: 0.7444 (OUTLIER) cc_final: 0.7066 (mp10) REVERT: O 247 GLU cc_start: 0.6371 (OUTLIER) cc_final: 0.6160 (pm20) REVERT: O 254 ASP cc_start: 0.8089 (m-30) cc_final: 0.7773 (m-30) REVERT: O 256 GLU cc_start: 0.7879 (mm-30) cc_final: 0.7089 (mm-30) REVERT: O 259 ARG cc_start: 0.7332 (ttp80) cc_final: 0.6439 (ttp80) REVERT: O 274 GLU cc_start: 0.7809 (tp30) cc_final: 0.7391 (tp30) REVERT: O 281 LYS cc_start: 0.8287 (tmtt) cc_final: 0.8003 (tmtt) REVERT: O 294 TYR cc_start: 0.8583 (t80) cc_final: 0.8297 (t80) REVERT: O 299 SER cc_start: 0.8616 (t) cc_final: 0.8104 (p) REVERT: O 304 GLU cc_start: 0.7551 (tm-30) cc_final: 0.7297 (tm-30) REVERT: P 64 MET cc_start: 0.7364 (mmp) cc_final: 0.7163 (mmp) REVERT: P 90 ASP cc_start: 0.8058 (t0) cc_final: 0.7573 (t0) REVERT: P 99 ASP cc_start: 0.7521 (t0) cc_final: 0.7130 (t0) REVERT: P 111 ASP cc_start: 0.8285 (t70) cc_final: 0.8030 (t0) REVERT: P 121 ARG cc_start: 0.7902 (mmp80) cc_final: 0.7281 (mmp80) REVERT: P 122 LYS cc_start: 0.9174 (tptp) cc_final: 0.8787 (tptp) REVERT: P 125 ASP cc_start: 0.8311 (m-30) cc_final: 0.7854 (m-30) REVERT: P 142 ASP cc_start: 0.7631 (t0) cc_final: 0.7394 (t0) REVERT: P 153 ASP cc_start: 0.8315 (t0) cc_final: 0.7850 (t0) REVERT: P 208 VAL cc_start: 0.8768 (OUTLIER) cc_final: 0.8525 (p) REVERT: P 212 GLN cc_start: 0.7339 (tm-30) cc_final: 0.6649 (tm-30) REVERT: P 213 ILE cc_start: 0.8352 (mp) cc_final: 0.7886 (mp) REVERT: P 293 PHE cc_start: 0.7744 (t80) cc_final: 0.7296 (t80) REVERT: P 305 ASN cc_start: 0.8557 (m-40) cc_final: 0.8277 (m110) REVERT: Q 50 ARG cc_start: 0.6650 (mtt-85) cc_final: 0.6425 (mtp-110) REVERT: Q 60 LYS cc_start: 0.8859 (mttp) cc_final: 0.7982 (mttm) REVERT: Q 66 TYR cc_start: 0.8365 (p90) cc_final: 0.7564 (p90) REVERT: Q 83 THR cc_start: 0.8725 (p) cc_final: 0.7667 (p) REVERT: Q 84 LYS cc_start: 0.8948 (mptt) cc_final: 0.8631 (mptt) REVERT: R 124 TRP cc_start: 0.8807 (t60) cc_final: 0.8212 (t60) REVERT: R 133 LYS cc_start: 0.8397 (tppt) cc_final: 0.7801 (tppt) REVERT: R 138 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7052 (mp0) REVERT: R 160 GLU cc_start: 0.7678 (tm-30) cc_final: 0.7343 (tm-30) REVERT: R 217 GLN cc_start: 0.8200 (tm-30) cc_final: 0.7615 (tm-30) REVERT: R 219 GLU cc_start: 0.8023 (tm-30) cc_final: 0.7769 (tp30) REVERT: R 222 GLU cc_start: 0.8525 (OUTLIER) cc_final: 0.8151 (tm-30) REVERT: R 224 ILE cc_start: 0.8990 (tp) cc_final: 0.8667 (tp) REVERT: R 237 ASN cc_start: 0.6786 (m110) cc_final: 0.6537 (m-40) REVERT: R 245 GLU cc_start: 0.8298 (mp0) cc_final: 0.7616 (mp0) REVERT: R 263 GLN cc_start: 0.8114 (tm-30) cc_final: 0.7702 (tm-30) REVERT: R 266 ARG cc_start: 0.7580 (mpt-90) cc_final: 0.7240 (tpp80) REVERT: R 289 GLU cc_start: 0.8040 (tp30) cc_final: 0.7636 (tp30) REVERT: R 293 TYR cc_start: 0.8596 (t80) cc_final: 0.8357 (t80) REVERT: R 304 GLU cc_start: 0.7707 (tp30) cc_final: 0.7304 (tp30) REVERT: R 312 LEU cc_start: 0.8178 (tt) cc_final: 0.7911 (tt) REVERT: R 313 PRO cc_start: 0.8202 (Cg_exo) cc_final: 0.7915 (Cg_endo) REVERT: R 315 TYR cc_start: 0.7577 (t80) cc_final: 0.7183 (t80) REVERT: R 327 TYR cc_start: 0.7775 (t80) cc_final: 0.7485 (t80) REVERT: R 331 MET cc_start: 0.8092 (mmm) cc_final: 0.7789 (mmm) REVERT: S 111 PHE cc_start: 0.7049 (m-80) cc_final: 0.6721 (m-10) REVERT: S 133 LYS cc_start: 0.8334 (tmmt) cc_final: 0.7807 (tmmt) REVERT: S 136 ASN cc_start: 0.8323 (m-40) cc_final: 0.7772 (m-40) REVERT: S 151 THR cc_start: 0.8045 (p) cc_final: 0.7831 (p) REVERT: S 155 ASN cc_start: 0.7712 (m110) cc_final: 0.7474 (m110) REVERT: S 158 ARG cc_start: 0.7533 (ttt90) cc_final: 0.7169 (ttt180) REVERT: S 160 GLU cc_start: 0.7819 (pm20) cc_final: 0.7593 (pm20) REVERT: S 207 GLU cc_start: 0.7725 (tt0) cc_final: 0.7471 (tt0) REVERT: S 217 GLN cc_start: 0.8502 (tt0) cc_final: 0.7928 (tm-30) REVERT: S 218 ARG cc_start: 0.7010 (ptt-90) cc_final: 0.6604 (ptt-90) REVERT: S 221 GLU cc_start: 0.8485 (tp30) cc_final: 0.8235 (tp30) REVERT: S 296 GLN cc_start: 0.7975 (tp40) cc_final: 0.7379 (tp40) REVERT: S 324 GLU cc_start: 0.7581 (tm-30) cc_final: 0.7335 (tm-30) REVERT: S 344 ASN cc_start: 0.7729 (t0) cc_final: 0.7368 (t0) REVERT: S 351 MET cc_start: 0.6431 (mpt) cc_final: 0.5919 (mpm) REVERT: T 34 TYR cc_start: 0.8737 (t80) cc_final: 0.8477 (t80) REVERT: T 38 LEU cc_start: 0.8973 (mt) cc_final: 0.8619 (mt) REVERT: T 40 GLU cc_start: 0.7673 (tp30) cc_final: 0.7271 (tp30) REVERT: T 55 GLU cc_start: 0.7528 (pp20) cc_final: 0.6961 (pp20) REVERT: T 61 LYS cc_start: 0.8167 (mmpt) cc_final: 0.7648 (mmpt) REVERT: T 84 LYS cc_start: 0.8544 (mmmt) cc_final: 0.8250 (mmmm) REVERT: T 87 LYS cc_start: 0.8235 (tttt) cc_final: 0.7838 (tptt) REVERT: T 89 VAL cc_start: 0.8570 (OUTLIER) cc_final: 0.8232 (m) REVERT: T 91 GLU cc_start: 0.6130 (mt-10) cc_final: 0.5823 (mt-10) REVERT: T 109 MET cc_start: 0.7261 (ptm) cc_final: 0.6940 (ptm) REVERT: U 43 ASN cc_start: 0.8259 (t0) cc_final: 0.7643 (t0) REVERT: U 52 ASN cc_start: 0.7871 (p0) cc_final: 0.7329 (p0) REVERT: U 82 LEU cc_start: 0.8594 (mt) cc_final: 0.8378 (mt) REVERT: U 84 LYS cc_start: 0.8681 (tppp) cc_final: 0.8346 (tppp) REVERT: U 94 GLU cc_start: 0.5119 (OUTLIER) cc_final: 0.4188 (pp20) REVERT: V 50 ARG cc_start: 0.7324 (OUTLIER) cc_final: 0.5754 (tmm160) REVERT: V 103 PHE cc_start: 0.8461 (t80) cc_final: 0.8131 (t80) REVERT: W 39 GLN cc_start: 0.8604 (mp10) cc_final: 0.8076 (tp40) REVERT: W 43 ASN cc_start: 0.8266 (m110) cc_final: 0.7349 (m110) REVERT: W 55 GLU cc_start: 0.8249 (tm-30) cc_final: 0.7915 (tm-30) REVERT: W 87 LYS cc_start: 0.8436 (tppp) cc_final: 0.8096 (tppp) REVERT: X 50 ARG cc_start: 0.7288 (ttp80) cc_final: 0.6449 (ttp80) REVERT: X 62 ASP cc_start: 0.8845 (OUTLIER) cc_final: 0.8469 (p0) REVERT: X 89 VAL cc_start: 0.8233 (OUTLIER) cc_final: 0.7985 (t) outliers start: 449 outliers final: 326 residues processed: 3565 average time/residue: 0.6814 time to fit residues: 3954.0280 Evaluate side-chains 3731 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 3357 time to evaluate : 5.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 LYS Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 174 LEU Chi-restraints excluded: chain B residue 183 SER Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain B residue 333 LYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 241 GLN Chi-restraints excluded: chain C residue 244 GLU Chi-restraints excluded: chain C residue 247 GLU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 282 LEU Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 86 ASP Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 208 VAL Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 ASN Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 306 SER Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain E residue 57 ASN Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain E residue 82 LEU Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 305 VAL Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 343 VAL Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 261 GLU Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 316 LYS Chi-restraints excluded: chain G residue 337 ASN Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain H residue 31 LYS Chi-restraints excluded: chain H residue 39 GLN Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 67 THR Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 87 LYS Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain I residue 50 ARG Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain L residue 39 GLN Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain L residue 103 PHE Chi-restraints excluded: chain Y residue 24 LYS Chi-restraints excluded: chain Y residue 77 ASP Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 91 SER Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 308 SER Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain a residue 148 VAL Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 156 VAL Chi-restraints excluded: chain a residue 174 LEU Chi-restraints excluded: chain a residue 183 SER Chi-restraints excluded: chain a residue 190 SER Chi-restraints excluded: chain a residue 210 THR Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 316 LYS Chi-restraints excluded: chain a residue 320 GLU Chi-restraints excluded: chain a residue 340 LYS Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain c residue 24 LYS Chi-restraints excluded: chain c residue 25 GLU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 118 LEU Chi-restraints excluded: chain c residue 203 ILE Chi-restraints excluded: chain c residue 210 ILE Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 247 GLU Chi-restraints excluded: chain c residue 248 LYS Chi-restraints excluded: chain c residue 257 VAL Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 107 THR Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 119 LEU Chi-restraints excluded: chain e residue 121 ARG Chi-restraints excluded: chain e residue 136 VAL Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 155 LEU Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain e residue 316 MET Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 79 ASP Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 222 GLU Chi-restraints excluded: chain i residue 262 GLN Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 321 ILE Chi-restraints excluded: chain i residue 328 ILE Chi-restraints excluded: chain i residue 341 VAL Chi-restraints excluded: chain i residue 346 LYS Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain k residue 118 VAL Chi-restraints excluded: chain k residue 132 VAL Chi-restraints excluded: chain k residue 148 VAL Chi-restraints excluded: chain k residue 154 GLU Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 204 ILE Chi-restraints excluded: chain k residue 255 ILE Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 289 GLU Chi-restraints excluded: chain k residue 333 LYS Chi-restraints excluded: chain k residue 338 THR Chi-restraints excluded: chain k residue 341 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 39 GLN Chi-restraints excluded: chain m residue 57 ASN Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 72 VAL Chi-restraints excluded: chain o residue 50 ARG Chi-restraints excluded: chain o residue 70 ILE Chi-restraints excluded: chain o residue 79 ASP Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain q residue 40 GLU Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 51 ILE Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 232 GLU Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 117 LEU Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain b residue 151 THR Chi-restraints excluded: chain b residue 178 THR Chi-restraints excluded: chain b residue 186 GLN Chi-restraints excluded: chain b residue 213 ARG Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain b residue 350 LEU Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 71 THR Chi-restraints excluded: chain d residue 107 THR Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain d residue 150 GLU Chi-restraints excluded: chain d residue 210 ILE Chi-restraints excluded: chain d residue 241 GLN Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain d residue 261 LEU Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain f residue 52 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 97 ILE Chi-restraints excluded: chain f residue 116 GLU Chi-restraints excluded: chain f residue 136 VAL Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 227 MET Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 240 SER Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 258 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 222 GLU Chi-restraints excluded: chain j residue 225 ARG Chi-restraints excluded: chain j residue 228 ASP Chi-restraints excluded: chain j residue 265 ILE Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 302 GLN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 328 ILE Chi-restraints excluded: chain j residue 341 VAL Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 111 PHE Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain l residue 148 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain l residue 165 TYR Chi-restraints excluded: chain l residue 167 VAL Chi-restraints excluded: chain l residue 173 TYR Chi-restraints excluded: chain l residue 188 THR Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 231 ILE Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 316 LYS Chi-restraints excluded: chain l residue 338 THR Chi-restraints excluded: chain l residue 341 VAL Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain p residue 41 VAL Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 66 TYR Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 62 ASP Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain v residue 51 ILE Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 89 VAL Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 24 LYS Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 139 ILE Chi-restraints excluded: chain M residue 147 LEU Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain M residue 308 SER Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 109 THR Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 148 VAL Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 186 GLN Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 210 THR Chi-restraints excluded: chain N residue 253 ASP Chi-restraints excluded: chain N residue 261 GLU Chi-restraints excluded: chain N residue 333 LYS Chi-restraints excluded: chain N residue 351 MET Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 56 ILE Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 118 LEU Chi-restraints excluded: chain O residue 201 LEU Chi-restraints excluded: chain O residue 203 ILE Chi-restraints excluded: chain O residue 210 ILE Chi-restraints excluded: chain O residue 241 GLN Chi-restraints excluded: chain O residue 243 GLN Chi-restraints excluded: chain O residue 244 GLU Chi-restraints excluded: chain O residue 247 GLU Chi-restraints excluded: chain O residue 257 VAL Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain P residue 53 HIS Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 116 GLU Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 208 VAL Chi-restraints excluded: chain P residue 210 ILE Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 227 MET Chi-restraints excluded: chain P residue 238 HIS Chi-restraints excluded: chain P residue 260 THR Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain P residue 306 SER Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 79 ASP Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 280 ASN Chi-restraints excluded: chain R residue 310 LYS Chi-restraints excluded: chain R residue 328 ILE Chi-restraints excluded: chain R residue 341 VAL Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain S residue 127 THR Chi-restraints excluded: chain S residue 132 VAL Chi-restraints excluded: chain S residue 140 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 148 VAL Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain S residue 204 ILE Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 289 GLU Chi-restraints excluded: chain S residue 349 ASN Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 59 THR Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain T residue 89 VAL Chi-restraints excluded: chain U residue 32 VAL Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 39 GLN Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain W residue 88 VAL Chi-restraints excluded: chain W residue 107 PHE Chi-restraints excluded: chain X residue 35 SER Chi-restraints excluded: chain X residue 39 GLN Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 62 ASP Chi-restraints excluded: chain X residue 78 LEU Chi-restraints excluded: chain X residue 89 VAL Chi-restraints excluded: chain X residue 103 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 787 optimal weight: 4.9990 chunk 92 optimal weight: 0.0050 chunk 465 optimal weight: 0.7980 chunk 596 optimal weight: 0.8980 chunk 462 optimal weight: 0.9990 chunk 687 optimal weight: 0.6980 chunk 455 optimal weight: 7.9990 chunk 813 optimal weight: 5.9990 chunk 509 optimal weight: 0.9980 chunk 495 optimal weight: 0.0870 chunk 375 optimal weight: 0.9990 overall best weight: 0.4972 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 53 HIS ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 302 GLN ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 52 ASN c 53 HIS c 114 GLN i 262 GLN k 162 ASN ** q 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 45 GLN ** d 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 114 GLN f 305 ASN ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 337 ASN ** l 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 262 GLN ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 155 ASN ** O 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 267 GLN R 280 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 80 ASN W 57 ASN ** X 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 43 ASN ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7427 moved from start: 0.3501 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.884 70385 Z= 0.339 Angle : 0.737 28.999 95107 Z= 0.383 Chirality : 0.046 0.267 10792 Planarity : 0.005 0.072 12405 Dihedral : 5.683 57.639 9750 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 14.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.42 % Favored : 93.58 % Rotamer: Outliers : 5.59 % Allowed : 27.61 % Favored : 66.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.09), residues: 8570 helix: 1.57 (0.08), residues: 4254 sheet: -0.81 (0.15), residues: 1232 loop : -2.34 (0.10), residues: 3084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP X 106 HIS 0.003 0.001 HIS Y 53 PHE 0.038 0.002 PHE e 123 TYR 0.034 0.002 TYR Z 92 ARG 0.010 0.001 ARG e 121 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3828 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 3411 time to evaluate : 6.007 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ILE cc_start: 0.8789 (mt) cc_final: 0.8486 (mm) REVERT: A 71 THR cc_start: 0.8753 (t) cc_final: 0.8431 (p) REVERT: A 77 ASP cc_start: 0.8747 (p0) cc_final: 0.8410 (p0) REVERT: A 85 LYS cc_start: 0.8559 (OUTLIER) cc_final: 0.8334 (mtpm) REVERT: A 95 TRP cc_start: 0.8370 (p-90) cc_final: 0.8101 (p-90) REVERT: A 104 TYR cc_start: 0.8385 (t80) cc_final: 0.8030 (t80) REVERT: A 116 GLU cc_start: 0.8077 (tm-30) cc_final: 0.7515 (tm-30) REVERT: A 137 LYS cc_start: 0.8599 (mmpt) cc_final: 0.8349 (mmpt) REVERT: A 198 MET cc_start: 0.8152 (tmm) cc_final: 0.7450 (tmm) REVERT: A 209 ARG cc_start: 0.6981 (mmm160) cc_final: 0.6652 (mmp-170) REVERT: A 230 GLU cc_start: 0.8332 (tm-30) cc_final: 0.7849 (tm-30) REVERT: A 259 ARG cc_start: 0.7120 (ttp80) cc_final: 0.6791 (ttp80) REVERT: A 283 PHE cc_start: 0.7370 (m-10) cc_final: 0.7047 (m-80) REVERT: A 294 TYR cc_start: 0.8617 (t80) cc_final: 0.8171 (t80) REVERT: A 314 MET cc_start: 0.7595 (ttt) cc_final: 0.7379 (ttt) REVERT: B 133 LYS cc_start: 0.7668 (tptm) cc_final: 0.6995 (mmmm) REVERT: B 142 GLU cc_start: 0.7123 (tp30) cc_final: 0.6878 (tp30) REVERT: B 143 LEU cc_start: 0.7464 (mt) cc_final: 0.6993 (mt) REVERT: B 169 ASN cc_start: 0.8129 (t0) cc_final: 0.7748 (t0) REVERT: B 174 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8446 (mm) REVERT: B 186 GLN cc_start: 0.8033 (OUTLIER) cc_final: 0.7752 (mm-40) REVERT: B 218 ARG cc_start: 0.7436 (ttm110) cc_final: 0.7123 (ttm110) REVERT: B 222 GLU cc_start: 0.7919 (tp30) cc_final: 0.7195 (tp30) REVERT: B 237 ASN cc_start: 0.7759 (m-40) cc_final: 0.7515 (m-40) REVERT: B 262 GLN cc_start: 0.8550 (tp40) cc_final: 0.8256 (tp40) REVERT: B 266 ARG cc_start: 0.8281 (ptp90) cc_final: 0.7695 (ptp90) REVERT: B 315 TYR cc_start: 0.8703 (t80) cc_final: 0.8260 (t80) REVERT: B 320 GLU cc_start: 0.8263 (tp30) cc_final: 0.7916 (tp30) REVERT: B 331 MET cc_start: 0.8227 (mmm) cc_final: 0.7696 (mmm) REVERT: B 344 ASN cc_start: 0.8573 (t0) cc_final: 0.8355 (t0) REVERT: B 345 ASP cc_start: 0.7857 (t0) cc_final: 0.7628 (t0) REVERT: C 63 LYS cc_start: 0.8587 (mmmt) cc_final: 0.8226 (mmmt) REVERT: C 72 MET cc_start: 0.7921 (ppp) cc_final: 0.7566 (ppp) REVERT: C 82 LYS cc_start: 0.9244 (mmtt) cc_final: 0.8988 (mmtp) REVERT: C 92 TYR cc_start: 0.8643 (p90) cc_final: 0.8345 (p90) REVERT: C 114 GLN cc_start: 0.7750 (mt0) cc_final: 0.7471 (mt0) REVERT: C 116 GLU cc_start: 0.7199 (tm-30) cc_final: 0.6777 (tm-30) REVERT: C 133 ARG cc_start: 0.7616 (ptp90) cc_final: 0.7330 (ptt-90) REVERT: C 139 ILE cc_start: 0.8917 (mm) cc_final: 0.8485 (mm) REVERT: C 214 ASN cc_start: 0.8412 (m-40) cc_final: 0.7963 (m-40) REVERT: C 221 GLU cc_start: 0.7310 (tm-30) cc_final: 0.6762 (tm-30) REVERT: C 236 ARG cc_start: 0.7932 (tpp80) cc_final: 0.7670 (tpp80) REVERT: C 237 ARG cc_start: 0.7488 (tmm-80) cc_final: 0.6999 (tmm-80) REVERT: C 243 GLN cc_start: 0.7622 (tp40) cc_final: 0.7299 (tp40) REVERT: C 247 GLU cc_start: 0.6886 (OUTLIER) cc_final: 0.6318 (pm20) REVERT: C 261 LEU cc_start: 0.7905 (OUTLIER) cc_final: 0.7685 (tp) REVERT: C 267 GLN cc_start: 0.8216 (OUTLIER) cc_final: 0.7949 (mt0) REVERT: C 271 MET cc_start: 0.7993 (ttm) cc_final: 0.7752 (tpp) REVERT: C 274 GLU cc_start: 0.7889 (tp30) cc_final: 0.7622 (tp30) REVERT: C 294 TYR cc_start: 0.8185 (t80) cc_final: 0.7779 (t80) REVERT: C 321 ASP cc_start: 0.8060 (p0) cc_final: 0.7649 (p0) REVERT: D 64 MET cc_start: 0.7637 (mmp) cc_final: 0.7391 (mmp) REVERT: D 90 ASP cc_start: 0.8008 (t0) cc_final: 0.7181 (t0) REVERT: D 99 ASP cc_start: 0.7369 (t70) cc_final: 0.6930 (t0) REVERT: D 121 ARG cc_start: 0.7368 (mmp80) cc_final: 0.6785 (mmp80) REVERT: D 125 ASP cc_start: 0.8212 (m-30) cc_final: 0.7711 (m-30) REVERT: D 133 ARG cc_start: 0.8056 (mmm160) cc_final: 0.7500 (tpm170) REVERT: D 204 GLU cc_start: 0.7345 (pt0) cc_final: 0.7003 (pp20) REVERT: D 207 ASP cc_start: 0.6613 (t0) cc_final: 0.6197 (t0) REVERT: D 208 VAL cc_start: 0.8869 (OUTLIER) cc_final: 0.8371 (p) REVERT: D 212 GLN cc_start: 0.7149 (tm-30) cc_final: 0.6389 (tm-30) REVERT: D 256 GLU cc_start: 0.7806 (mm-30) cc_final: 0.6409 (mm-30) REVERT: D 259 ARG cc_start: 0.7883 (tmm-80) cc_final: 0.7455 (tmm-80) REVERT: D 287 PHE cc_start: 0.7790 (m-10) cc_final: 0.7538 (m-80) REVERT: D 324 ARG cc_start: 0.7275 (ptp90) cc_final: 0.6781 (ptt90) REVERT: D 326 MET cc_start: 0.8309 (tpp) cc_final: 0.7465 (mtp) REVERT: E 34 TYR cc_start: 0.7693 (t80) cc_final: 0.7426 (t80) REVERT: E 50 ARG cc_start: 0.6876 (mtt-85) cc_final: 0.6395 (mtt-85) REVERT: E 60 LYS cc_start: 0.8759 (mttt) cc_final: 0.8391 (mttm) REVERT: E 74 ASP cc_start: 0.8480 (t0) cc_final: 0.8197 (t70) REVERT: F 124 TRP cc_start: 0.8836 (t60) cc_final: 0.8280 (t60) REVERT: F 160 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7237 (tm-30) REVERT: F 190 SER cc_start: 0.8860 (p) cc_final: 0.8632 (t) REVERT: F 201 MET cc_start: 0.8165 (tpt) cc_final: 0.7824 (tpt) REVERT: F 205 LEU cc_start: 0.8173 (OUTLIER) cc_final: 0.7892 (mm) REVERT: F 217 GLN cc_start: 0.8006 (tm-30) cc_final: 0.7443 (tm-30) REVERT: F 224 ILE cc_start: 0.8894 (tp) cc_final: 0.8628 (tp) REVERT: F 237 ASN cc_start: 0.6349 (m110) cc_final: 0.6068 (m110) REVERT: F 238 PHE cc_start: 0.8052 (t80) cc_final: 0.7788 (t80) REVERT: F 248 LYS cc_start: 0.7924 (pttp) cc_final: 0.7427 (pttp) REVERT: F 263 GLN cc_start: 0.8082 (tm-30) cc_final: 0.7370 (tm-30) REVERT: F 266 ARG cc_start: 0.7690 (tpp80) cc_final: 0.7427 (mmt-90) REVERT: F 276 GLN cc_start: 0.7033 (tm-30) cc_final: 0.6351 (tm-30) REVERT: F 327 TYR cc_start: 0.7579 (t80) cc_final: 0.7374 (t80) REVERT: F 331 MET cc_start: 0.8231 (mmm) cc_final: 0.7991 (mmm) REVERT: G 113 LYS cc_start: 0.8372 (mmmm) cc_final: 0.8131 (mmmm) REVERT: G 133 LYS cc_start: 0.8743 (tmtt) cc_final: 0.8473 (tmtt) REVERT: G 135 VAL cc_start: 0.6947 (OUTLIER) cc_final: 0.6404 (m) REVERT: G 155 ASN cc_start: 0.7994 (m110) cc_final: 0.7485 (m110) REVERT: G 160 GLU cc_start: 0.7319 (pm20) cc_final: 0.7051 (pm20) REVERT: G 164 GLN cc_start: 0.8067 (pm20) cc_final: 0.7698 (pm20) REVERT: G 172 LYS cc_start: 0.9054 (tptt) cc_final: 0.8780 (tptt) REVERT: G 182 ASP cc_start: 0.6690 (t0) cc_final: 0.6117 (t0) REVERT: G 186 GLN cc_start: 0.8144 (mm-40) cc_final: 0.7680 (mm-40) REVERT: G 207 GLU cc_start: 0.7673 (tt0) cc_final: 0.7249 (tt0) REVERT: G 218 ARG cc_start: 0.7458 (ptp-110) cc_final: 0.6756 (ptt-90) REVERT: G 221 GLU cc_start: 0.8261 (tp30) cc_final: 0.7679 (tp30) REVERT: G 233 LEU cc_start: 0.8608 (mt) cc_final: 0.8011 (pt) REVERT: G 274 GLU cc_start: 0.7384 (tp30) cc_final: 0.7052 (tp30) REVERT: G 296 GLN cc_start: 0.8290 (tt0) cc_final: 0.7970 (tt0) REVERT: G 324 GLU cc_start: 0.7439 (tm-30) cc_final: 0.6889 (tm-30) REVERT: G 333 LYS cc_start: 0.8492 (ttmm) cc_final: 0.8244 (ttmm) REVERT: H 34 TYR cc_start: 0.8518 (t80) cc_final: 0.8085 (t80) REVERT: H 38 LEU cc_start: 0.8943 (mm) cc_final: 0.8676 (mm) REVERT: H 52 ASN cc_start: 0.8154 (m110) cc_final: 0.7760 (m-40) REVERT: H 54 ARG cc_start: 0.8074 (ptt90) cc_final: 0.7672 (ppt170) REVERT: H 55 GLU cc_start: 0.8012 (pt0) cc_final: 0.7732 (pt0) REVERT: H 56 ILE cc_start: 0.8780 (mt) cc_final: 0.8508 (mp) REVERT: H 61 LYS cc_start: 0.8277 (mptt) cc_final: 0.7813 (mmtm) REVERT: H 80 ASN cc_start: 0.8704 (t0) cc_final: 0.8456 (t0) REVERT: H 87 LYS cc_start: 0.8475 (tttt) cc_final: 0.7971 (tptm) REVERT: I 34 TYR cc_start: 0.8738 (t80) cc_final: 0.8239 (t80) REVERT: I 56 ILE cc_start: 0.8352 (mm) cc_final: 0.7961 (mm) REVERT: I 86 VAL cc_start: 0.8744 (t) cc_final: 0.8492 (m) REVERT: I 103 PHE cc_start: 0.8922 (m-10) cc_final: 0.8540 (m-10) REVERT: J 74 ASP cc_start: 0.8827 (t0) cc_final: 0.8550 (t0) REVERT: J 80 ASN cc_start: 0.8660 (m110) cc_final: 0.8285 (m110) REVERT: K 54 ARG cc_start: 0.7387 (mtm110) cc_final: 0.7027 (mtm110) REVERT: K 64 ASN cc_start: 0.8617 (m-40) cc_final: 0.8214 (m110) REVERT: K 85 ASN cc_start: 0.8818 (t0) cc_final: 0.8550 (t0) REVERT: K 87 LYS cc_start: 0.8570 (tppp) cc_final: 0.8145 (tppp) REVERT: L 62 ASP cc_start: 0.8890 (OUTLIER) cc_final: 0.8584 (p0) REVERT: Y 18 MET cc_start: 0.7487 (mmm) cc_final: 0.6940 (mmm) REVERT: Y 71 THR cc_start: 0.8998 (t) cc_final: 0.8762 (p) REVERT: Y 77 ASP cc_start: 0.8583 (OUTLIER) cc_final: 0.8207 (p0) REVERT: Y 85 LYS cc_start: 0.8594 (mttp) cc_final: 0.8163 (mtpp) REVERT: Y 104 TYR cc_start: 0.8354 (t80) cc_final: 0.8095 (t80) REVERT: Y 114 GLN cc_start: 0.7996 (mp10) cc_final: 0.7789 (mp10) REVERT: Y 116 GLU cc_start: 0.7756 (tm-30) cc_final: 0.7207 (tm-30) REVERT: Y 125 ASP cc_start: 0.7294 (m-30) cc_final: 0.7061 (m-30) REVERT: Y 198 MET cc_start: 0.7831 (tmm) cc_final: 0.7210 (tmm) REVERT: Y 218 GLU cc_start: 0.6367 (tm-30) cc_final: 0.5986 (tm-30) REVERT: Y 230 GLU cc_start: 0.8126 (tm-30) cc_final: 0.7695 (tm-30) REVERT: Y 259 ARG cc_start: 0.6996 (ttp80) cc_final: 0.6755 (ttp80) REVERT: Y 274 GLU cc_start: 0.7196 (mm-30) cc_final: 0.6438 (mm-30) REVERT: Y 283 PHE cc_start: 0.7499 (m-80) cc_final: 0.7203 (m-80) REVERT: Y 294 TYR cc_start: 0.8317 (t80) cc_final: 0.7769 (t80) REVERT: Y 303 TYR cc_start: 0.8493 (m-10) cc_final: 0.8274 (m-10) REVERT: Y 314 MET cc_start: 0.7536 (ttt) cc_final: 0.7320 (ttt) REVERT: a 97 PHE cc_start: 0.7094 (m-80) cc_final: 0.6573 (m-10) REVERT: a 113 LYS cc_start: 0.8214 (mmmt) cc_final: 0.7925 (mmmt) REVERT: a 149 MET cc_start: 0.7542 (mtp) cc_final: 0.7133 (mtp) REVERT: a 192 LEU cc_start: 0.8340 (tp) cc_final: 0.7979 (tt) REVERT: a 219 GLU cc_start: 0.7517 (tt0) cc_final: 0.6887 (tt0) REVERT: a 221 GLU cc_start: 0.7961 (tp30) cc_final: 0.7619 (mm-30) REVERT: a 222 GLU cc_start: 0.8143 (tp30) cc_final: 0.7149 (tp30) REVERT: a 288 GLU cc_start: 0.7520 (tp30) cc_final: 0.6793 (tp30) REVERT: a 289 GLU cc_start: 0.7228 (tm-30) cc_final: 0.7006 (tm-30) REVERT: a 315 TYR cc_start: 0.8321 (t80) cc_final: 0.8028 (t80) REVERT: a 350 LEU cc_start: 0.7615 (OUTLIER) cc_final: 0.7360 (pp) REVERT: a 351 MET cc_start: 0.6222 (tpp) cc_final: 0.5845 (tpp) REVERT: c 1 MET cc_start: 0.0066 (ttt) cc_final: -0.0880 (ttt) REVERT: c 38 LEU cc_start: 0.8267 (tp) cc_final: 0.7998 (tp) REVERT: c 56 ILE cc_start: 0.8246 (mm) cc_final: 0.7868 (mm) REVERT: c 63 LYS cc_start: 0.8400 (mmmt) cc_final: 0.8038 (mmmt) REVERT: c 72 MET cc_start: 0.8281 (ppp) cc_final: 0.7838 (ppp) REVERT: c 82 LYS cc_start: 0.9218 (mttm) cc_final: 0.8625 (mttm) REVERT: c 92 TYR cc_start: 0.8704 (p90) cc_final: 0.8237 (p90) REVERT: c 116 GLU cc_start: 0.7466 (tm-30) cc_final: 0.7235 (tm-30) REVERT: c 139 ILE cc_start: 0.8994 (mm) cc_final: 0.8716 (mm) REVERT: c 237 ARG cc_start: 0.7390 (ttp80) cc_final: 0.6930 (ttp80) REVERT: c 241 GLN cc_start: 0.7079 (OUTLIER) cc_final: 0.6465 (pm20) REVERT: c 247 GLU cc_start: 0.6571 (OUTLIER) cc_final: 0.6370 (pm20) REVERT: c 255 TYR cc_start: 0.8837 (t80) cc_final: 0.8569 (t80) REVERT: c 274 GLU cc_start: 0.7540 (tp30) cc_final: 0.7230 (tp30) REVERT: c 288 SER cc_start: 0.8597 (t) cc_final: 0.8275 (p) REVERT: c 294 TYR cc_start: 0.8309 (t80) cc_final: 0.7956 (t80) REVERT: e 92 TYR cc_start: 0.8375 (p90) cc_final: 0.8037 (p90) REVERT: e 111 ASP cc_start: 0.8075 (t0) cc_final: 0.7859 (t70) REVERT: e 118 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8794 (pp) REVERT: e 120 LYS cc_start: 0.8758 (pptt) cc_final: 0.8377 (pptt) REVERT: e 122 LYS cc_start: 0.9021 (tptp) cc_final: 0.8737 (tptp) REVERT: e 123 PHE cc_start: 0.8423 (t80) cc_final: 0.7900 (t80) REVERT: e 126 ARG cc_start: 0.8357 (mmm-85) cc_final: 0.8155 (mmm-85) REVERT: e 133 ARG cc_start: 0.7848 (mmm160) cc_final: 0.7328 (tpm170) REVERT: e 153 ASP cc_start: 0.8381 (t0) cc_final: 0.8018 (t0) REVERT: e 212 GLN cc_start: 0.7304 (tm-30) cc_final: 0.6757 (tm-30) REVERT: e 221 GLU cc_start: 0.6992 (tp30) cc_final: 0.6736 (mp0) REVERT: e 226 ARG cc_start: 0.7906 (tmm-80) cc_final: 0.7675 (ttp80) REVERT: e 287 PHE cc_start: 0.7876 (m-10) cc_final: 0.7523 (m-10) REVERT: e 304 GLU cc_start: 0.7187 (tm-30) cc_final: 0.6797 (tm-30) REVERT: e 305 ASN cc_start: 0.8424 (m-40) cc_final: 0.7659 (m110) REVERT: e 324 ARG cc_start: 0.7253 (ptt-90) cc_final: 0.7002 (ptt-90) REVERT: g 34 TYR cc_start: 0.7823 (t80) cc_final: 0.7609 (t80) REVERT: g 43 ASN cc_start: 0.8228 (t0) cc_final: 0.7923 (t0) REVERT: g 55 GLU cc_start: 0.6867 (pp20) cc_final: 0.5863 (pp20) REVERT: g 57 ASN cc_start: 0.7988 (m-40) cc_final: 0.7347 (m-40) REVERT: g 60 LYS cc_start: 0.8980 (mtmt) cc_final: 0.8471 (mtmm) REVERT: g 65 ARG cc_start: 0.7656 (mmt90) cc_final: 0.7276 (mmt90) REVERT: g 76 LYS cc_start: 0.8819 (mmtm) cc_final: 0.8271 (pttt) REVERT: g 84 LYS cc_start: 0.9213 (mmpt) cc_final: 0.8894 (mmpt) REVERT: g 85 ASN cc_start: 0.8709 (m110) cc_final: 0.8469 (t0) REVERT: i 98 TYR cc_start: 0.8259 (p90) cc_final: 0.7927 (p90) REVERT: i 104 GLU cc_start: 0.8484 (mm-30) cc_final: 0.7479 (mm-30) REVERT: i 138 GLU cc_start: 0.7246 (tp30) cc_final: 0.7045 (mp0) REVERT: i 140 VAL cc_start: 0.8561 (m) cc_final: 0.8341 (p) REVERT: i 158 ARG cc_start: 0.8054 (ttm-80) cc_final: 0.7646 (ttm-80) REVERT: i 167 VAL cc_start: 0.7682 (p) cc_final: 0.7283 (m) REVERT: i 185 ARG cc_start: 0.7917 (ttm110) cc_final: 0.7519 (ttp80) REVERT: i 207 GLU cc_start: 0.6192 (mm-30) cc_final: 0.5909 (mm-30) REVERT: i 224 ILE cc_start: 0.9020 (tp) cc_final: 0.8771 (tp) REVERT: i 239 GLN cc_start: 0.8334 (mt0) cc_final: 0.8103 (mm-40) REVERT: i 255 ILE cc_start: 0.8602 (mm) cc_final: 0.8381 (mm) REVERT: i 293 TYR cc_start: 0.8241 (t80) cc_final: 0.7623 (t80) REVERT: i 300 GLU cc_start: 0.7615 (tp30) cc_final: 0.7341 (tp30) REVERT: i 312 LEU cc_start: 0.7995 (tp) cc_final: 0.7723 (tp) REVERT: i 313 PRO cc_start: 0.7577 (Cg_exo) cc_final: 0.7253 (Cg_endo) REVERT: i 327 TYR cc_start: 0.7824 (t80) cc_final: 0.7256 (t80) REVERT: i 331 MET cc_start: 0.8189 (tpt) cc_final: 0.7936 (mmm) REVERT: i 333 LYS cc_start: 0.8177 (ttmm) cc_final: 0.7975 (ttmm) REVERT: i 351 MET cc_start: 0.6866 (ttp) cc_final: 0.6357 (mtp) REVERT: k 117 LEU cc_start: 0.8103 (mm) cc_final: 0.7829 (mt) REVERT: k 118 VAL cc_start: 0.8697 (OUTLIER) cc_final: 0.8446 (p) REVERT: k 154 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7161 (tm-30) REVERT: k 182 ASP cc_start: 0.6928 (t0) cc_final: 0.5830 (t0) REVERT: k 186 GLN cc_start: 0.8112 (mm-40) cc_final: 0.7563 (mm-40) REVERT: k 207 GLU cc_start: 0.7834 (tt0) cc_final: 0.7399 (tt0) REVERT: k 216 THR cc_start: 0.8274 (t) cc_final: 0.7855 (p) REVERT: k 217 GLN cc_start: 0.8426 (tt0) cc_final: 0.8168 (tp40) REVERT: k 219 GLU cc_start: 0.8152 (tt0) cc_final: 0.7407 (tt0) REVERT: k 221 GLU cc_start: 0.8365 (tp30) cc_final: 0.8086 (tp30) REVERT: k 276 GLN cc_start: 0.7917 (tp40) cc_final: 0.7650 (tp40) REVERT: k 296 GLN cc_start: 0.7849 (tp40) cc_final: 0.7229 (tp40) REVERT: k 324 GLU cc_start: 0.7440 (tm-30) cc_final: 0.7035 (tm-30) REVERT: m 34 TYR cc_start: 0.8610 (t80) cc_final: 0.7923 (t80) REVERT: m 38 LEU cc_start: 0.8849 (OUTLIER) cc_final: 0.8424 (mm) REVERT: m 52 ASN cc_start: 0.7412 (m-40) cc_final: 0.6540 (m-40) REVERT: m 55 GLU cc_start: 0.7569 (pp20) cc_final: 0.6755 (pp20) REVERT: o 42 ASN cc_start: 0.7495 (p0) cc_final: 0.7099 (p0) REVERT: o 43 ASN cc_start: 0.8056 (t0) cc_final: 0.7100 (t0) REVERT: o 45 GLN cc_start: 0.8710 (mp10) cc_final: 0.8044 (mp10) REVERT: o 50 ARG cc_start: 0.7353 (OUTLIER) cc_final: 0.6857 (mmm160) REVERT: o 64 ASN cc_start: 0.6783 (m110) cc_final: 0.6388 (m110) REVERT: q 39 GLN cc_start: 0.9208 (mm-40) cc_final: 0.8747 (mm110) REVERT: q 60 LYS cc_start: 0.8167 (mmmm) cc_final: 0.7962 (mmmm) REVERT: s 43 ASN cc_start: 0.7715 (m-40) cc_final: 0.7091 (m110) REVERT: u 50 ARG cc_start: 0.7565 (tpt90) cc_final: 0.7034 (tpt90) REVERT: u 56 ILE cc_start: 0.8086 (OUTLIER) cc_final: 0.7627 (tp) REVERT: Z 1 MET cc_start: 0.3758 (ppp) cc_final: 0.3459 (ppp) REVERT: Z 39 ARG cc_start: 0.7805 (tpt-90) cc_final: 0.7556 (tpt170) REVERT: Z 69 ILE cc_start: 0.8901 (mp) cc_final: 0.8383 (mm) REVERT: Z 71 THR cc_start: 0.8995 (t) cc_final: 0.8577 (p) REVERT: Z 75 GLN cc_start: 0.7690 (mm-40) cc_final: 0.7471 (mm-40) REVERT: Z 77 ASP cc_start: 0.8791 (p0) cc_final: 0.8470 (p0) REVERT: Z 78 ARG cc_start: 0.8239 (ttm-80) cc_final: 0.7763 (mtp-110) REVERT: Z 96 ARG cc_start: 0.6972 (tpp80) cc_final: 0.6287 (ttm170) REVERT: Z 116 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7216 (tm-30) REVERT: Z 120 LYS cc_start: 0.9024 (ttmm) cc_final: 0.8807 (ttmm) REVERT: Z 133 ARG cc_start: 0.7600 (mtm110) cc_final: 0.7313 (mtm-85) REVERT: Z 137 LYS cc_start: 0.8704 (mmpt) cc_final: 0.8410 (mmpt) REVERT: Z 142 ASP cc_start: 0.7789 (p0) cc_final: 0.7285 (p0) REVERT: Z 146 ARG cc_start: 0.7050 (OUTLIER) cc_final: 0.6794 (ptp-110) REVERT: Z 198 MET cc_start: 0.7866 (tmm) cc_final: 0.7157 (tmm) REVERT: Z 203 ILE cc_start: 0.7722 (mm) cc_final: 0.7091 (mm) REVERT: Z 237 ARG cc_start: 0.7882 (tmm-80) cc_final: 0.7566 (ttt90) REVERT: Z 243 GLN cc_start: 0.7178 (tp-100) cc_final: 0.6790 (tp-100) REVERT: Z 259 ARG cc_start: 0.7124 (tmm160) cc_final: 0.6808 (ttp80) REVERT: b 113 LYS cc_start: 0.5324 (mptt) cc_final: 0.5098 (mmtt) REVERT: b 133 LYS cc_start: 0.7485 (tptm) cc_final: 0.7122 (mmmm) REVERT: b 153 ASP cc_start: 0.8378 (p0) cc_final: 0.8126 (p0) REVERT: b 169 ASN cc_start: 0.8238 (t0) cc_final: 0.7751 (t0) REVERT: b 171 GLU cc_start: 0.8139 (pp20) cc_final: 0.7888 (pp20) REVERT: b 178 THR cc_start: 0.7332 (OUTLIER) cc_final: 0.7021 (m) REVERT: b 192 LEU cc_start: 0.8452 (tp) cc_final: 0.8093 (tt) REVERT: b 196 ILE cc_start: 0.8685 (tp) cc_final: 0.8377 (tt) REVERT: b 219 GLU cc_start: 0.7632 (tt0) cc_final: 0.7063 (tt0) REVERT: b 221 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7761 (mm-30) REVERT: b 222 GLU cc_start: 0.7950 (tp30) cc_final: 0.7133 (tp30) REVERT: b 266 ARG cc_start: 0.8391 (ptp90) cc_final: 0.7718 (ptp90) REVERT: b 288 GLU cc_start: 0.7724 (tp30) cc_final: 0.6958 (tp30) REVERT: b 294 LYS cc_start: 0.8754 (tmtt) cc_final: 0.8464 (ttpp) REVERT: b 320 GLU cc_start: 0.8344 (tp30) cc_final: 0.7935 (tp30) REVERT: b 332 GLU cc_start: 0.7704 (tm-30) cc_final: 0.7481 (tm-30) REVERT: d 18 MET cc_start: 0.8073 (OUTLIER) cc_final: 0.7843 (mmm) REVERT: d 25 GLU cc_start: 0.6911 (OUTLIER) cc_final: 0.6318 (pp20) REVERT: d 41 ASP cc_start: 0.7188 (m-30) cc_final: 0.6851 (p0) REVERT: d 52 LEU cc_start: 0.7789 (tp) cc_final: 0.7505 (tp) REVERT: d 72 MET cc_start: 0.7798 (ppp) cc_final: 0.7462 (ppp) REVERT: d 78 ARG cc_start: 0.8381 (ttm-80) cc_final: 0.8162 (mtp85) REVERT: d 87 LEU cc_start: 0.8834 (mt) cc_final: 0.8544 (mt) REVERT: d 111 ASP cc_start: 0.7897 (t0) cc_final: 0.7499 (t0) REVERT: d 116 GLU cc_start: 0.7316 (tm-30) cc_final: 0.6811 (tm-30) REVERT: d 126 ARG cc_start: 0.8552 (tpp80) cc_final: 0.8214 (tpp80) REVERT: d 135 ASP cc_start: 0.7724 (t70) cc_final: 0.6925 (t70) REVERT: d 139 ILE cc_start: 0.8904 (mm) cc_final: 0.8429 (mm) REVERT: d 149 LEU cc_start: 0.7894 (mt) cc_final: 0.7658 (mt) REVERT: d 150 GLU cc_start: 0.8351 (OUTLIER) cc_final: 0.8073 (tp30) REVERT: d 274 GLU cc_start: 0.7598 (tp30) cc_final: 0.7252 (tp30) REVERT: d 293 PHE cc_start: 0.7477 (t80) cc_final: 0.7223 (t80) REVERT: d 316 MET cc_start: 0.8234 (mtm) cc_final: 0.7904 (mtp) REVERT: f 27 GLU cc_start: 0.6609 (mp0) cc_final: 0.6298 (mp0) REVERT: f 40 ASP cc_start: 0.5521 (OUTLIER) cc_final: 0.5251 (t70) REVERT: f 47 VAL cc_start: 0.5659 (OUTLIER) cc_final: 0.4984 (p) REVERT: f 65 LEU cc_start: 0.8068 (OUTLIER) cc_final: 0.7671 (tt) REVERT: f 87 LEU cc_start: 0.8687 (tp) cc_final: 0.8342 (tt) REVERT: f 90 ASP cc_start: 0.8232 (t0) cc_final: 0.7585 (t0) REVERT: f 116 GLU cc_start: 0.7021 (OUTLIER) cc_final: 0.6200 (pm20) REVERT: f 120 LYS cc_start: 0.8664 (ptpt) cc_final: 0.8372 (ptpt) REVERT: f 122 LYS cc_start: 0.8709 (tptp) cc_final: 0.8352 (tptp) REVERT: f 128 ARG cc_start: 0.7740 (ptm160) cc_final: 0.7467 (ttp80) REVERT: f 152 ARG cc_start: 0.8329 (ttt90) cc_final: 0.7635 (ttt180) REVERT: f 206 VAL cc_start: 0.6745 (t) cc_final: 0.6372 (m) REVERT: f 212 GLN cc_start: 0.7260 (tm-30) cc_final: 0.6508 (tm-30) REVERT: f 213 ILE cc_start: 0.8434 (mp) cc_final: 0.8102 (mp) REVERT: f 221 GLU cc_start: 0.6770 (tp30) cc_final: 0.6474 (tp30) REVERT: f 232 GLU cc_start: 0.7805 (tp30) cc_final: 0.7378 (tp30) REVERT: f 250 ARG cc_start: 0.8079 (tpp80) cc_final: 0.7762 (mmt90) REVERT: f 256 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7162 (mm-30) REVERT: f 259 ARG cc_start: 0.7880 (ttp80) cc_final: 0.7609 (tmm-80) REVERT: f 281 LYS cc_start: 0.8200 (ttpp) cc_final: 0.7979 (ttpp) REVERT: f 287 PHE cc_start: 0.8038 (m-10) cc_final: 0.7471 (m-10) REVERT: h 34 TYR cc_start: 0.7787 (t80) cc_final: 0.7405 (t80) REVERT: h 40 GLU cc_start: 0.8269 (tt0) cc_final: 0.7991 (tt0) REVERT: h 44 ASP cc_start: 0.7445 (t0) cc_final: 0.7208 (t0) REVERT: h 60 LYS cc_start: 0.8707 (mttp) cc_final: 0.8253 (mttm) REVERT: j 104 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.7400 (mm-30) REVERT: j 128 PHE cc_start: 0.8421 (m-10) cc_final: 0.8030 (m-10) REVERT: j 203 ARG cc_start: 0.7570 (mtp85) cc_final: 0.6993 (mtp85) REVERT: j 217 GLN cc_start: 0.8233 (tm-30) cc_final: 0.7542 (tm-30) REVERT: j 245 GLU cc_start: 0.7765 (mp0) cc_final: 0.7114 (mp0) REVERT: j 263 GLN cc_start: 0.8306 (tm-30) cc_final: 0.7794 (tm-30) REVERT: j 276 GLN cc_start: 0.6947 (tm-30) cc_final: 0.6714 (tm-30) REVERT: j 293 TYR cc_start: 0.8370 (t80) cc_final: 0.7943 (t80) REVERT: j 324 GLU cc_start: 0.7620 (tt0) cc_final: 0.7251 (tt0) REVERT: l 151 THR cc_start: 0.8333 (p) cc_final: 0.8099 (p) REVERT: l 155 ASN cc_start: 0.8128 (m110) cc_final: 0.7619 (m110) REVERT: l 160 GLU cc_start: 0.7616 (pm20) cc_final: 0.7335 (pm20) REVERT: l 164 GLN cc_start: 0.7929 (pm20) cc_final: 0.7686 (pm20) REVERT: l 166 ARG cc_start: 0.7985 (ttm-80) cc_final: 0.6942 (ttt90) REVERT: l 203 ARG cc_start: 0.7046 (ttt90) cc_final: 0.6661 (tmt-80) REVERT: l 207 GLU cc_start: 0.7350 (tt0) cc_final: 0.6699 (tt0) REVERT: l 216 THR cc_start: 0.8123 (t) cc_final: 0.7702 (p) REVERT: l 217 GLN cc_start: 0.8357 (tt0) cc_final: 0.7700 (tm-30) REVERT: l 218 ARG cc_start: 0.7445 (mtm110) cc_final: 0.7234 (ptp-110) REVERT: l 221 GLU cc_start: 0.8255 (tp30) cc_final: 0.7996 (tp30) REVERT: l 304 GLU cc_start: 0.7451 (tp30) cc_final: 0.7024 (tp30) REVERT: l 324 GLU cc_start: 0.7444 (tm-30) cc_final: 0.7091 (tm-30) REVERT: l 333 LYS cc_start: 0.8498 (ttmm) cc_final: 0.8137 (ttmm) REVERT: n 40 GLU cc_start: 0.7585 (tt0) cc_final: 0.7338 (tt0) REVERT: n 52 ASN cc_start: 0.7638 (m-40) cc_final: 0.6883 (m-40) REVERT: n 55 GLU cc_start: 0.7300 (pp20) cc_final: 0.6492 (pp20) REVERT: n 84 LYS cc_start: 0.8711 (tppp) cc_final: 0.8500 (mmmm) REVERT: p 41 VAL cc_start: 0.8711 (OUTLIER) cc_final: 0.8409 (m) REVERT: p 42 ASN cc_start: 0.8029 (p0) cc_final: 0.7593 (p0) REVERT: p 43 ASN cc_start: 0.7988 (p0) cc_final: 0.7742 (p0) REVERT: p 62 ASP cc_start: 0.8392 (p0) cc_final: 0.7560 (p0) REVERT: p 64 ASN cc_start: 0.7581 (m-40) cc_final: 0.6528 (m-40) REVERT: p 84 LYS cc_start: 0.8487 (tppp) cc_final: 0.8230 (tppp) REVERT: r 54 ARG cc_start: 0.6511 (ptm160) cc_final: 0.5505 (ptm160) REVERT: r 77 LEU cc_start: 0.8423 (tp) cc_final: 0.8223 (tp) REVERT: r 80 ASN cc_start: 0.8742 (m110) cc_final: 0.8323 (m110) REVERT: t 39 GLN cc_start: 0.8708 (tp-100) cc_final: 0.7686 (tp-100) REVERT: t 42 ASN cc_start: 0.7784 (m110) cc_final: 0.7390 (m110) REVERT: t 43 ASN cc_start: 0.8247 (m-40) cc_final: 0.7233 (m110) REVERT: t 56 ILE cc_start: 0.8561 (mp) cc_final: 0.8337 (pt) REVERT: t 87 LYS cc_start: 0.8408 (tppp) cc_final: 0.7737 (tptp) REVERT: v 61 LYS cc_start: 0.8757 (pttp) cc_final: 0.8546 (pttp) REVERT: v 65 ARG cc_start: 0.6245 (tmm160) cc_final: 0.5950 (tmm160) REVERT: M 18 MET cc_start: 0.7360 (mmt) cc_final: 0.6837 (mmm) REVERT: M 69 ILE cc_start: 0.8710 (mp) cc_final: 0.8294 (mm) REVERT: M 71 THR cc_start: 0.8729 (t) cc_final: 0.8283 (p) REVERT: M 77 ASP cc_start: 0.8806 (p0) cc_final: 0.8387 (p0) REVERT: M 84 LYS cc_start: 0.8931 (mmtm) cc_final: 0.8543 (mmmt) REVERT: M 90 ASP cc_start: 0.8540 (t0) cc_final: 0.7862 (m-30) REVERT: M 96 ARG cc_start: 0.6964 (tpp80) cc_final: 0.5984 (tpp80) REVERT: M 116 GLU cc_start: 0.7693 (tm-30) cc_final: 0.7395 (tm-30) REVERT: M 120 LYS cc_start: 0.8714 (tttm) cc_final: 0.8439 (ttmm) REVERT: M 134 LEU cc_start: 0.8256 (pp) cc_final: 0.7779 (pp) REVERT: M 139 ILE cc_start: 0.8927 (tp) cc_final: 0.8607 (tp) REVERT: M 198 MET cc_start: 0.7903 (tmm) cc_final: 0.7231 (tmm) REVERT: M 218 GLU cc_start: 0.6499 (tm-30) cc_final: 0.6245 (tm-30) REVERT: M 230 GLU cc_start: 0.8103 (tm-30) cc_final: 0.7731 (tm-30) REVERT: M 271 MET cc_start: 0.8163 (ptt) cc_final: 0.7792 (ptm) REVERT: M 274 GLU cc_start: 0.7441 (mm-30) cc_final: 0.7221 (tm-30) REVERT: M 313 VAL cc_start: 0.8268 (t) cc_final: 0.7927 (p) REVERT: N 142 GLU cc_start: 0.6336 (tp30) cc_final: 0.6003 (tp30) REVERT: N 166 ARG cc_start: 0.7792 (tpt170) cc_final: 0.7462 (tpt170) REVERT: N 171 GLU cc_start: 0.8216 (pp20) cc_final: 0.7944 (pp20) REVERT: N 172 LYS cc_start: 0.8794 (mmmm) cc_final: 0.8495 (mmmm) REVERT: N 181 ASP cc_start: 0.8048 (p0) cc_final: 0.7431 (p0) REVERT: N 182 ASP cc_start: 0.7653 (m-30) cc_final: 0.7038 (m-30) REVERT: N 186 GLN cc_start: 0.8244 (OUTLIER) cc_final: 0.7819 (mm-40) REVERT: N 192 LEU cc_start: 0.8008 (tp) cc_final: 0.7685 (tt) REVERT: N 221 GLU cc_start: 0.7976 (tp30) cc_final: 0.7767 (mm-30) REVERT: N 222 GLU cc_start: 0.7916 (tp30) cc_final: 0.7003 (tp30) REVERT: N 225 ARG cc_start: 0.8123 (tmm160) cc_final: 0.7757 (ttp80) REVERT: N 262 GLN cc_start: 0.8498 (tp-100) cc_final: 0.8044 (tp40) REVERT: N 266 ARG cc_start: 0.8268 (ptp90) cc_final: 0.7637 (ptp90) REVERT: N 272 THR cc_start: 0.8072 (m) cc_final: 0.7835 (p) REVERT: N 276 GLN cc_start: 0.7466 (tp40) cc_final: 0.7185 (tp40) REVERT: N 288 GLU cc_start: 0.7649 (tp30) cc_final: 0.7094 (tp30) REVERT: N 291 ARG cc_start: 0.7688 (ttp-170) cc_final: 0.7256 (ttp80) REVERT: N 315 TYR cc_start: 0.8728 (t80) cc_final: 0.8481 (t80) REVERT: N 320 GLU cc_start: 0.8213 (tp30) cc_final: 0.7887 (tp30) REVERT: N 324 GLU cc_start: 0.6826 (tm-30) cc_final: 0.6513 (tm-30) REVERT: N 331 MET cc_start: 0.8077 (mmm) cc_final: 0.7800 (mmm) REVERT: N 345 ASP cc_start: 0.7024 (t0) cc_final: 0.6461 (t0) REVERT: N 351 MET cc_start: 0.7629 (mtm) cc_final: 0.7364 (mtm) REVERT: O 39 ARG cc_start: 0.8578 (mpt180) cc_final: 0.8174 (mtm-85) REVERT: O 40 ASP cc_start: 0.8274 (p0) cc_final: 0.5675 (t70) REVERT: O 41 ASP cc_start: 0.7211 (m-30) cc_final: 0.6366 (m-30) REVERT: O 72 MET cc_start: 0.7841 (ppp) cc_final: 0.7510 (ppp) REVERT: O 79 PHE cc_start: 0.8903 (m-80) cc_final: 0.8684 (m-80) REVERT: O 92 TYR cc_start: 0.8796 (p90) cc_final: 0.8468 (p90) REVERT: O 94 LYS cc_start: 0.8046 (mmmm) cc_final: 0.7795 (mmmm) REVERT: O 102 ARG cc_start: 0.8329 (mtp-110) cc_final: 0.7911 (mtp-110) REVERT: O 111 ASP cc_start: 0.7698 (t0) cc_final: 0.7120 (t0) REVERT: O 116 GLU cc_start: 0.7428 (tm-30) cc_final: 0.7031 (tm-30) REVERT: O 134 LEU cc_start: 0.8535 (tp) cc_final: 0.8128 (tp) REVERT: O 201 LEU cc_start: 0.7944 (OUTLIER) cc_final: 0.7678 (tt) REVERT: O 214 ASN cc_start: 0.8484 (m-40) cc_final: 0.7856 (m-40) REVERT: O 221 GLU cc_start: 0.7110 (tm-30) cc_final: 0.6222 (tm-30) REVERT: O 226 ARG cc_start: 0.7936 (tmm-80) cc_final: 0.7735 (ttp-170) REVERT: O 232 GLU cc_start: 0.8000 (OUTLIER) cc_final: 0.7694 (mp0) REVERT: O 237 ARG cc_start: 0.7592 (tmm-80) cc_final: 0.6896 (tmm-80) REVERT: O 241 GLN cc_start: 0.7407 (OUTLIER) cc_final: 0.7065 (mp10) REVERT: O 254 ASP cc_start: 0.8093 (m-30) cc_final: 0.7771 (m-30) REVERT: O 256 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7310 (mm-30) REVERT: O 274 GLU cc_start: 0.7728 (tp30) cc_final: 0.7441 (tp30) REVERT: O 288 SER cc_start: 0.8619 (t) cc_final: 0.8416 (t) REVERT: O 299 SER cc_start: 0.8552 (t) cc_final: 0.8053 (p) REVERT: P 90 ASP cc_start: 0.8099 (t0) cc_final: 0.7554 (t0) REVERT: P 99 ASP cc_start: 0.7426 (t0) cc_final: 0.7096 (t0) REVERT: P 111 ASP cc_start: 0.8274 (t70) cc_final: 0.8027 (t0) REVERT: P 121 ARG cc_start: 0.7784 (mmp80) cc_final: 0.7126 (mmp80) REVERT: P 122 LYS cc_start: 0.9156 (tptp) cc_final: 0.8756 (tptp) REVERT: P 125 ASP cc_start: 0.8333 (m-30) cc_final: 0.7864 (m-30) REVERT: P 153 ASP cc_start: 0.8296 (t0) cc_final: 0.7821 (t0) REVERT: P 208 VAL cc_start: 0.8672 (OUTLIER) cc_final: 0.8421 (p) REVERT: P 212 GLN cc_start: 0.7303 (tm-30) cc_final: 0.6341 (tm-30) REVERT: P 213 ILE cc_start: 0.8318 (mp) cc_final: 0.8033 (mp) REVERT: P 237 ARG cc_start: 0.7707 (tmm160) cc_final: 0.7036 (ttp80) REVERT: P 256 GLU cc_start: 0.7770 (mm-30) cc_final: 0.6493 (mm-30) REVERT: P 259 ARG cc_start: 0.7971 (tmm-80) cc_final: 0.7521 (tmm-80) REVERT: P 293 PHE cc_start: 0.7591 (t80) cc_final: 0.7147 (t80) REVERT: Q 32 VAL cc_start: 0.9350 (t) cc_final: 0.8991 (m) REVERT: Q 34 TYR cc_start: 0.7798 (t80) cc_final: 0.7585 (t80) REVERT: Q 60 LYS cc_start: 0.8763 (mttp) cc_final: 0.8415 (mttm) REVERT: Q 61 LYS cc_start: 0.8514 (OUTLIER) cc_final: 0.8301 (mtmm) REVERT: R 124 TRP cc_start: 0.8655 (t60) cc_final: 0.8115 (t60) REVERT: R 133 LYS cc_start: 0.8294 (tppt) cc_final: 0.7724 (tppt) REVERT: R 138 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6813 (mp0) REVERT: R 160 GLU cc_start: 0.7976 (tm-30) cc_final: 0.7400 (tm-30) REVERT: R 217 GLN cc_start: 0.8196 (tm-30) cc_final: 0.7601 (tm-30) REVERT: R 219 GLU cc_start: 0.7975 (tm-30) cc_final: 0.7736 (tp30) REVERT: R 222 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.8125 (tm-30) REVERT: R 224 ILE cc_start: 0.8965 (tp) cc_final: 0.8655 (tp) REVERT: R 245 GLU cc_start: 0.8257 (mp0) cc_final: 0.7470 (mm-30) REVERT: R 263 GLN cc_start: 0.8110 (tm-30) cc_final: 0.7663 (tm-30) REVERT: R 266 ARG cc_start: 0.7559 (mpt-90) cc_final: 0.7256 (tpp80) REVERT: R 280 ASN cc_start: 0.8291 (OUTLIER) cc_final: 0.8002 (m-40) REVERT: R 293 TYR cc_start: 0.8598 (t80) cc_final: 0.8368 (t80) REVERT: R 304 GLU cc_start: 0.7685 (tp30) cc_final: 0.7270 (tp30) REVERT: R 312 LEU cc_start: 0.7891 (tt) cc_final: 0.7575 (tt) REVERT: R 313 PRO cc_start: 0.8074 (Cg_exo) cc_final: 0.7806 (Cg_endo) REVERT: R 315 TYR cc_start: 0.7546 (t80) cc_final: 0.7088 (t80) REVERT: R 327 TYR cc_start: 0.7729 (t80) cc_final: 0.7481 (t80) REVERT: R 331 MET cc_start: 0.8084 (mmm) cc_final: 0.7758 (mmm) REVERT: R 332 GLU cc_start: 0.7817 (tm-30) cc_final: 0.7589 (tm-30) REVERT: R 349 ASN cc_start: 0.7409 (OUTLIER) cc_final: 0.7052 (p0) REVERT: S 111 PHE cc_start: 0.7025 (m-80) cc_final: 0.6703 (m-10) REVERT: S 133 LYS cc_start: 0.8294 (tmmt) cc_final: 0.7831 (tmmt) REVERT: S 136 ASN cc_start: 0.8340 (m-40) cc_final: 0.7825 (m-40) REVERT: S 151 THR cc_start: 0.8046 (p) cc_final: 0.7816 (p) REVERT: S 155 ASN cc_start: 0.7664 (m110) cc_final: 0.7375 (m110) REVERT: S 160 GLU cc_start: 0.7778 (pm20) cc_final: 0.7446 (pm20) REVERT: S 161 MET cc_start: 0.7593 (tpp) cc_final: 0.7359 (mmm) REVERT: S 172 LYS cc_start: 0.8933 (tptt) cc_final: 0.8660 (tptm) REVERT: S 207 GLU cc_start: 0.7649 (tt0) cc_final: 0.7399 (tt0) REVERT: S 217 GLN cc_start: 0.8433 (tt0) cc_final: 0.8139 (tp40) REVERT: S 218 ARG cc_start: 0.6989 (ptt-90) cc_final: 0.6561 (ptt-90) REVERT: S 221 GLU cc_start: 0.8481 (tp30) cc_final: 0.8249 (tp30) REVERT: S 296 GLN cc_start: 0.7790 (tp40) cc_final: 0.7239 (tp40) REVERT: S 324 GLU cc_start: 0.7512 (tm-30) cc_final: 0.7228 (tm-30) REVERT: S 344 ASN cc_start: 0.7669 (t0) cc_final: 0.7300 (t0) REVERT: S 351 MET cc_start: 0.6514 (mpt) cc_final: 0.5927 (mpm) REVERT: T 34 TYR cc_start: 0.8770 (t80) cc_final: 0.8460 (t80) REVERT: T 38 LEU cc_start: 0.8908 (mt) cc_final: 0.8565 (mt) REVERT: T 40 GLU cc_start: 0.7674 (tp30) cc_final: 0.7267 (tp30) REVERT: T 55 GLU cc_start: 0.7584 (pp20) cc_final: 0.7015 (pp20) REVERT: T 61 LYS cc_start: 0.8177 (mmpt) cc_final: 0.7520 (mmpt) REVERT: T 84 LYS cc_start: 0.8514 (mmmt) cc_final: 0.8252 (mmmm) REVERT: T 89 VAL cc_start: 0.8530 (t) cc_final: 0.8118 (m) REVERT: T 109 MET cc_start: 0.7236 (ptm) cc_final: 0.6920 (ptm) REVERT: U 34 TYR cc_start: 0.8605 (t80) cc_final: 0.8206 (t80) REVERT: U 43 ASN cc_start: 0.8341 (t0) cc_final: 0.7571 (t0) REVERT: U 45 GLN cc_start: 0.8777 (mp10) cc_final: 0.8098 (mp10) REVERT: U 52 ASN cc_start: 0.7896 (p0) cc_final: 0.7444 (p0) REVERT: U 82 LEU cc_start: 0.8586 (mt) cc_final: 0.8351 (mt) REVERT: U 84 LYS cc_start: 0.8686 (tppp) cc_final: 0.8313 (tppp) REVERT: U 94 GLU cc_start: 0.5138 (OUTLIER) cc_final: 0.4209 (pp20) REVERT: V 50 ARG cc_start: 0.7406 (OUTLIER) cc_final: 0.6034 (tmm160) REVERT: V 103 PHE cc_start: 0.8453 (t80) cc_final: 0.8136 (t80) REVERT: W 39 GLN cc_start: 0.8619 (mp10) cc_final: 0.8130 (tp40) REVERT: W 43 ASN cc_start: 0.8217 (m110) cc_final: 0.7278 (m110) REVERT: W 55 GLU cc_start: 0.8218 (tm-30) cc_final: 0.7881 (tm-30) REVERT: W 64 ASN cc_start: 0.8552 (p0) cc_final: 0.8085 (p0) REVERT: W 65 ARG cc_start: 0.7940 (mtm-85) cc_final: 0.7599 (mtm-85) REVERT: W 73 GLN cc_start: 0.7665 (tm-30) cc_final: 0.7461 (tm-30) REVERT: W 87 LYS cc_start: 0.8424 (tppp) cc_final: 0.8140 (tppp) REVERT: X 50 ARG cc_start: 0.7187 (ttp80) cc_final: 0.6879 (ttp80) REVERT: X 62 ASP cc_start: 0.8814 (OUTLIER) cc_final: 0.8530 (p0) outliers start: 417 outliers final: 306 residues processed: 3566 average time/residue: 0.7190 time to fit residues: 4215.5831 Evaluate side-chains 3725 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 3376 time to evaluate : 5.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 LYS Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 174 LEU Chi-restraints excluded: chain B residue 186 GLN Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain B residue 333 LYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 130 GLU Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 241 GLN Chi-restraints excluded: chain C residue 244 GLU Chi-restraints excluded: chain C residue 247 GLU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 267 GLN Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 198 MET Chi-restraints excluded: chain D residue 208 VAL Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 ASN Chi-restraints excluded: chain D residue 223 ILE Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain E residue 57 ASN Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 305 VAL Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 343 VAL Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 161 MET Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 261 GLU Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 316 LYS Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain H residue 31 LYS Chi-restraints excluded: chain H residue 39 GLN Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain I residue 50 ARG Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain L residue 103 PHE Chi-restraints excluded: chain Y residue 77 ASP Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 91 SER Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 308 SER Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain a residue 92 TRP Chi-restraints excluded: chain a residue 148 VAL Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 156 VAL Chi-restraints excluded: chain a residue 200 THR Chi-restraints excluded: chain a residue 210 THR Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 316 LYS Chi-restraints excluded: chain a residue 340 LYS Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain c residue 24 LYS Chi-restraints excluded: chain c residue 25 GLU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 118 LEU Chi-restraints excluded: chain c residue 203 ILE Chi-restraints excluded: chain c residue 210 ILE Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 247 GLU Chi-restraints excluded: chain c residue 248 LYS Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain c residue 282 LEU Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 107 THR Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 121 ARG Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 155 LEU Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain e residue 316 MET Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 79 ASP Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 171 GLU Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 222 GLU Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 321 ILE Chi-restraints excluded: chain i residue 328 ILE Chi-restraints excluded: chain i residue 341 VAL Chi-restraints excluded: chain i residue 346 LYS Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain k residue 92 TRP Chi-restraints excluded: chain k residue 118 VAL Chi-restraints excluded: chain k residue 132 VAL Chi-restraints excluded: chain k residue 148 VAL Chi-restraints excluded: chain k residue 154 GLU Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 173 TYR Chi-restraints excluded: chain k residue 190 SER Chi-restraints excluded: chain k residue 255 ILE Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 274 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 284 GLN Chi-restraints excluded: chain k residue 289 GLU Chi-restraints excluded: chain k residue 341 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 39 GLN Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 72 VAL Chi-restraints excluded: chain o residue 50 ARG Chi-restraints excluded: chain o residue 70 ILE Chi-restraints excluded: chain o residue 79 ASP Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain q residue 40 GLU Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 51 ILE Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 146 ARG Chi-restraints excluded: chain Z residue 258 THR Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 117 LEU Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain b residue 151 THR Chi-restraints excluded: chain b residue 178 THR Chi-restraints excluded: chain b residue 186 GLN Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain d residue 18 MET Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 71 THR Chi-restraints excluded: chain d residue 107 THR Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain d residue 150 GLU Chi-restraints excluded: chain d residue 210 ILE Chi-restraints excluded: chain d residue 261 LEU Chi-restraints excluded: chain f residue 36 LYS Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 52 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 97 ILE Chi-restraints excluded: chain f residue 116 GLU Chi-restraints excluded: chain f residue 136 VAL Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 227 MET Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 258 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 210 THR Chi-restraints excluded: chain j residue 222 GLU Chi-restraints excluded: chain j residue 225 ARG Chi-restraints excluded: chain j residue 228 ASP Chi-restraints excluded: chain j residue 265 ILE Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 302 GLN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 341 VAL Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 111 PHE Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain l residue 148 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain l residue 167 VAL Chi-restraints excluded: chain l residue 188 THR Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 231 ILE Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 341 VAL Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain p residue 41 VAL Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 66 TYR Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 47 ARG Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 62 ASP Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain v residue 51 ILE Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 89 VAL Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 147 LEU Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain M residue 308 SER Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 109 THR Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 148 VAL Chi-restraints excluded: chain N residue 155 ASN Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 186 GLN Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 247 VAL Chi-restraints excluded: chain N residue 261 GLU Chi-restraints excluded: chain N residue 333 LYS Chi-restraints excluded: chain N residue 335 LEU Chi-restraints excluded: chain N residue 337 ASN Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 56 ILE Chi-restraints excluded: chain O residue 74 ASN Chi-restraints excluded: chain O residue 133 ARG Chi-restraints excluded: chain O residue 201 LEU Chi-restraints excluded: chain O residue 203 ILE Chi-restraints excluded: chain O residue 232 GLU Chi-restraints excluded: chain O residue 241 GLN Chi-restraints excluded: chain O residue 243 GLN Chi-restraints excluded: chain O residue 261 LEU Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain O residue 282 LEU Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 53 HIS Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 116 GLU Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 208 VAL Chi-restraints excluded: chain P residue 210 ILE Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 227 MET Chi-restraints excluded: chain P residue 238 HIS Chi-restraints excluded: chain P residue 260 THR Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 61 LYS Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 79 ASP Chi-restraints excluded: chain Q residue 89 VAL Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 231 ILE Chi-restraints excluded: chain R residue 280 ASN Chi-restraints excluded: chain R residue 310 LYS Chi-restraints excluded: chain R residue 328 ILE Chi-restraints excluded: chain R residue 341 VAL Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain S residue 127 THR Chi-restraints excluded: chain S residue 140 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 148 VAL Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain S residue 204 ILE Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 289 GLU Chi-restraints excluded: chain S residue 349 ASN Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 35 SER Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain U residue 32 VAL Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 39 GLN Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 88 VAL Chi-restraints excluded: chain X residue 39 GLN Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 62 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 503 optimal weight: 0.9990 chunk 324 optimal weight: 2.9990 chunk 485 optimal weight: 3.9990 chunk 245 optimal weight: 7.9990 chunk 159 optimal weight: 0.7980 chunk 157 optimal weight: 2.9990 chunk 517 optimal weight: 0.8980 chunk 554 optimal weight: 1.9990 chunk 402 optimal weight: 5.9990 chunk 75 optimal weight: 3.9990 chunk 639 optimal weight: 5.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 164 GLN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 237 ASN G 262 GLN G 302 GLN ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 52 ASN c 114 GLN ** i 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 337 ASN k 262 GLN m 85 ASN ** q 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 305 ASN h 85 ASN j 123 ASN ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 337 ASN ** n 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 45 GLN ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN R 280 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 162 ASN S 186 GLN ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 80 ASN ** T 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 57 ASN W 57 ASN ** X 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7467 moved from start: 0.3594 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.883 70385 Z= 0.364 Angle : 0.758 29.021 95107 Z= 0.395 Chirality : 0.047 0.383 10792 Planarity : 0.005 0.072 12405 Dihedral : 5.664 57.519 9746 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 15.80 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.18 % Favored : 92.81 % Rotamer: Outliers : 5.35 % Allowed : 28.78 % Favored : 65.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.09), residues: 8570 helix: 1.55 (0.08), residues: 4270 sheet: -0.76 (0.15), residues: 1196 loop : -2.36 (0.10), residues: 3104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP X 106 HIS 0.004 0.001 HIS Y 53 PHE 0.048 0.002 PHE C 34 TYR 0.038 0.002 TYR d 294 ARG 0.014 0.001 ARG U 47 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3792 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 3393 time to evaluate : 6.024 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ILE cc_start: 0.8799 (mt) cc_final: 0.8478 (mm) REVERT: A 71 THR cc_start: 0.8769 (t) cc_final: 0.8451 (p) REVERT: A 77 ASP cc_start: 0.8781 (p0) cc_final: 0.8398 (p0) REVERT: A 85 LYS cc_start: 0.8573 (OUTLIER) cc_final: 0.8344 (mtpm) REVERT: A 95 TRP cc_start: 0.8377 (p-90) cc_final: 0.8083 (p-90) REVERT: A 104 TYR cc_start: 0.8443 (t80) cc_final: 0.8090 (t80) REVERT: A 114 GLN cc_start: 0.8068 (mp10) cc_final: 0.7783 (mp10) REVERT: A 116 GLU cc_start: 0.8128 (tm-30) cc_final: 0.7578 (tm-30) REVERT: A 137 LYS cc_start: 0.8598 (mmpt) cc_final: 0.8333 (mmpt) REVERT: A 198 MET cc_start: 0.8199 (tmm) cc_final: 0.7623 (tmm) REVERT: A 209 ARG cc_start: 0.7010 (mmm160) cc_final: 0.6638 (mmp-170) REVERT: A 230 GLU cc_start: 0.8335 (tm-30) cc_final: 0.7849 (tm-30) REVERT: A 259 ARG cc_start: 0.7173 (ttp80) cc_final: 0.6822 (ttp80) REVERT: A 283 PHE cc_start: 0.7492 (m-10) cc_final: 0.7120 (m-80) REVERT: B 119 GLU cc_start: 0.8042 (tm-30) cc_final: 0.7467 (tm-30) REVERT: B 132 VAL cc_start: 0.7749 (m) cc_final: 0.7492 (p) REVERT: B 133 LYS cc_start: 0.7713 (tptm) cc_final: 0.6957 (mmmm) REVERT: B 142 GLU cc_start: 0.7144 (tp30) cc_final: 0.6695 (tp30) REVERT: B 143 LEU cc_start: 0.7477 (mt) cc_final: 0.6664 (mt) REVERT: B 166 ARG cc_start: 0.7901 (tpt170) cc_final: 0.7492 (tpt170) REVERT: B 169 ASN cc_start: 0.8122 (t0) cc_final: 0.7713 (t0) REVERT: B 174 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8485 (mm) REVERT: B 217 GLN cc_start: 0.8033 (mm110) cc_final: 0.7545 (mm-40) REVERT: B 218 ARG cc_start: 0.7475 (ttm110) cc_final: 0.7157 (ttm110) REVERT: B 222 GLU cc_start: 0.7911 (tp30) cc_final: 0.7189 (tp30) REVERT: B 237 ASN cc_start: 0.7781 (m-40) cc_final: 0.7534 (m-40) REVERT: B 262 GLN cc_start: 0.8581 (tp40) cc_final: 0.7778 (tp40) REVERT: B 266 ARG cc_start: 0.8380 (ptp90) cc_final: 0.7782 (ptp90) REVERT: B 276 GLN cc_start: 0.7921 (tm-30) cc_final: 0.7634 (tm-30) REVERT: B 315 TYR cc_start: 0.8727 (t80) cc_final: 0.8317 (t80) REVERT: B 331 MET cc_start: 0.8262 (mmm) cc_final: 0.7694 (mmm) REVERT: B 344 ASN cc_start: 0.8599 (t0) cc_final: 0.8363 (t0) REVERT: B 345 ASP cc_start: 0.7901 (t0) cc_final: 0.7652 (t0) REVERT: C 33 ARG cc_start: 0.6378 (tpp-160) cc_final: 0.6072 (tpp-160) REVERT: C 63 LYS cc_start: 0.8589 (mmmt) cc_final: 0.8219 (mmmt) REVERT: C 72 MET cc_start: 0.7900 (ppp) cc_final: 0.7555 (ppp) REVERT: C 82 LYS cc_start: 0.9332 (mmtt) cc_final: 0.8986 (mmtp) REVERT: C 92 TYR cc_start: 0.8675 (p90) cc_final: 0.8256 (p90) REVERT: C 114 GLN cc_start: 0.7858 (mt0) cc_final: 0.7588 (mt0) REVERT: C 116 GLU cc_start: 0.7272 (tm-30) cc_final: 0.6860 (tm-30) REVERT: C 133 ARG cc_start: 0.7669 (ptp90) cc_final: 0.7457 (ptt-90) REVERT: C 135 ASP cc_start: 0.7319 (t70) cc_final: 0.7099 (t0) REVERT: C 139 ILE cc_start: 0.8923 (mm) cc_final: 0.8506 (mm) REVERT: C 214 ASN cc_start: 0.8455 (m-40) cc_final: 0.7984 (m-40) REVERT: C 221 GLU cc_start: 0.7436 (tm-30) cc_final: 0.6736 (tm-30) REVERT: C 236 ARG cc_start: 0.7940 (tpp80) cc_final: 0.7715 (tpp80) REVERT: C 237 ARG cc_start: 0.7530 (tmm-80) cc_final: 0.7106 (tmm-80) REVERT: C 243 GLN cc_start: 0.7579 (tp40) cc_final: 0.7160 (tp40) REVERT: C 247 GLU cc_start: 0.6922 (OUTLIER) cc_final: 0.6296 (pm20) REVERT: C 261 LEU cc_start: 0.7954 (OUTLIER) cc_final: 0.7713 (tp) REVERT: C 271 MET cc_start: 0.7950 (ttm) cc_final: 0.7668 (tpp) REVERT: C 274 GLU cc_start: 0.7940 (tp30) cc_final: 0.7692 (tp30) REVERT: C 294 TYR cc_start: 0.8447 (t80) cc_final: 0.8159 (t80) REVERT: C 321 ASP cc_start: 0.8100 (p0) cc_final: 0.7692 (p0) REVERT: D 64 MET cc_start: 0.7691 (mmp) cc_final: 0.7456 (mmp) REVERT: D 90 ASP cc_start: 0.8004 (t0) cc_final: 0.7185 (t0) REVERT: D 94 LYS cc_start: 0.7119 (mtpt) cc_final: 0.6813 (mtpt) REVERT: D 99 ASP cc_start: 0.7435 (t70) cc_final: 0.6965 (t0) REVERT: D 133 ARG cc_start: 0.8067 (mmm160) cc_final: 0.7448 (tpm170) REVERT: D 204 GLU cc_start: 0.7335 (pt0) cc_final: 0.6967 (pp20) REVERT: D 207 ASP cc_start: 0.6735 (t0) cc_final: 0.6355 (t0) REVERT: D 208 VAL cc_start: 0.8910 (OUTLIER) cc_final: 0.8460 (p) REVERT: D 212 GLN cc_start: 0.7182 (tm-30) cc_final: 0.6562 (tm-30) REVERT: D 256 GLU cc_start: 0.7834 (mm-30) cc_final: 0.6444 (mm-30) REVERT: D 259 ARG cc_start: 0.7905 (tmm-80) cc_final: 0.7464 (tmm-80) REVERT: D 287 PHE cc_start: 0.7860 (m-10) cc_final: 0.7641 (m-80) REVERT: D 293 PHE cc_start: 0.7632 (t80) cc_final: 0.7121 (t80) REVERT: D 324 ARG cc_start: 0.7368 (ptp90) cc_final: 0.6855 (ptt90) REVERT: D 326 MET cc_start: 0.8286 (tpp) cc_final: 0.7456 (mtp) REVERT: E 34 TYR cc_start: 0.7747 (t80) cc_final: 0.7506 (t80) REVERT: E 43 ASN cc_start: 0.8345 (t0) cc_final: 0.8036 (t0) REVERT: E 50 ARG cc_start: 0.6893 (mtt-85) cc_final: 0.6432 (mtt-85) REVERT: E 60 LYS cc_start: 0.8854 (mttt) cc_final: 0.8473 (mttm) REVERT: F 124 TRP cc_start: 0.8869 (t60) cc_final: 0.8189 (t60) REVERT: F 160 GLU cc_start: 0.8019 (tm-30) cc_final: 0.7410 (tm-30) REVERT: F 190 SER cc_start: 0.8879 (p) cc_final: 0.8639 (t) REVERT: F 201 MET cc_start: 0.8192 (tpt) cc_final: 0.7816 (tpt) REVERT: F 205 LEU cc_start: 0.8178 (OUTLIER) cc_final: 0.7907 (mm) REVERT: F 217 GLN cc_start: 0.8028 (tm-30) cc_final: 0.7482 (tm-30) REVERT: F 239 GLN cc_start: 0.8277 (mt0) cc_final: 0.7957 (mm-40) REVERT: F 248 LYS cc_start: 0.7991 (pttp) cc_final: 0.7416 (pttp) REVERT: F 263 GLN cc_start: 0.8071 (tm-30) cc_final: 0.7351 (tm-30) REVERT: F 266 ARG cc_start: 0.7732 (tpp80) cc_final: 0.7442 (mmt-90) REVERT: F 286 ILE cc_start: 0.8111 (mt) cc_final: 0.7868 (tt) REVERT: F 327 TYR cc_start: 0.7640 (t80) cc_final: 0.7388 (t80) REVERT: F 331 MET cc_start: 0.8114 (mmm) cc_final: 0.7902 (mmm) REVERT: G 113 LYS cc_start: 0.8432 (mmmm) cc_final: 0.8158 (mmmm) REVERT: G 133 LYS cc_start: 0.8795 (tmtt) cc_final: 0.8470 (tmtt) REVERT: G 135 VAL cc_start: 0.7057 (OUTLIER) cc_final: 0.6466 (m) REVERT: G 155 ASN cc_start: 0.8039 (m110) cc_final: 0.7494 (m110) REVERT: G 172 LYS cc_start: 0.9097 (tptt) cc_final: 0.8877 (tptt) REVERT: G 182 ASP cc_start: 0.6775 (t0) cc_final: 0.6193 (t0) REVERT: G 186 GLN cc_start: 0.8054 (mm-40) cc_final: 0.7610 (mm-40) REVERT: G 207 GLU cc_start: 0.7733 (tt0) cc_final: 0.7296 (tt0) REVERT: G 216 THR cc_start: 0.8412 (t) cc_final: 0.8046 (p) REVERT: G 218 ARG cc_start: 0.7484 (ptp-110) cc_final: 0.6779 (ptt-90) REVERT: G 221 GLU cc_start: 0.8277 (tp30) cc_final: 0.8019 (tp30) REVERT: G 274 GLU cc_start: 0.7391 (tp30) cc_final: 0.7051 (tp30) REVERT: G 291 ARG cc_start: 0.7673 (tmt170) cc_final: 0.7189 (tmm160) REVERT: G 296 GLN cc_start: 0.8328 (tt0) cc_final: 0.8005 (tt0) REVERT: G 324 GLU cc_start: 0.7465 (tm-30) cc_final: 0.6929 (tm-30) REVERT: G 333 LYS cc_start: 0.8546 (ttmm) cc_final: 0.8262 (ttmm) REVERT: H 34 TYR cc_start: 0.8550 (t80) cc_final: 0.8050 (t80) REVERT: H 38 LEU cc_start: 0.8970 (mm) cc_final: 0.8569 (mm) REVERT: H 52 ASN cc_start: 0.8192 (m110) cc_final: 0.7747 (m-40) REVERT: H 54 ARG cc_start: 0.8172 (ptt90) cc_final: 0.7674 (ppt170) REVERT: H 61 LYS cc_start: 0.8304 (mptt) cc_final: 0.7871 (mmtm) REVERT: H 80 ASN cc_start: 0.8790 (t0) cc_final: 0.8553 (t0) REVERT: H 87 LYS cc_start: 0.8518 (tttt) cc_final: 0.8002 (tptm) REVERT: I 34 TYR cc_start: 0.8785 (t80) cc_final: 0.8261 (t80) REVERT: I 56 ILE cc_start: 0.8347 (mm) cc_final: 0.7811 (mm) REVERT: I 103 PHE cc_start: 0.8903 (m-10) cc_final: 0.8536 (m-10) REVERT: J 74 ASP cc_start: 0.8964 (t0) cc_final: 0.8657 (t0) REVERT: J 80 ASN cc_start: 0.8661 (m110) cc_final: 0.8286 (m110) REVERT: K 64 ASN cc_start: 0.8652 (m-40) cc_final: 0.8252 (m-40) REVERT: K 85 ASN cc_start: 0.8873 (t0) cc_final: 0.8613 (t0) REVERT: K 87 LYS cc_start: 0.8586 (tppp) cc_final: 0.8127 (tppp) REVERT: L 34 TYR cc_start: 0.8135 (t80) cc_final: 0.7550 (t80) REVERT: L 62 ASP cc_start: 0.8916 (OUTLIER) cc_final: 0.8594 (p0) REVERT: Y 18 MET cc_start: 0.7507 (mmm) cc_final: 0.6948 (mmm) REVERT: Y 69 ILE cc_start: 0.8931 (mp) cc_final: 0.8696 (mm) REVERT: Y 71 THR cc_start: 0.9050 (t) cc_final: 0.8788 (p) REVERT: Y 77 ASP cc_start: 0.8583 (OUTLIER) cc_final: 0.8203 (p0) REVERT: Y 85 LYS cc_start: 0.8635 (mttp) cc_final: 0.8130 (mtpp) REVERT: Y 104 TYR cc_start: 0.8399 (t80) cc_final: 0.8106 (t80) REVERT: Y 114 GLN cc_start: 0.8038 (mp10) cc_final: 0.7757 (mp10) REVERT: Y 116 GLU cc_start: 0.7869 (tm-30) cc_final: 0.7310 (tm-30) REVERT: Y 198 MET cc_start: 0.7832 (tmm) cc_final: 0.7193 (tmm) REVERT: Y 218 GLU cc_start: 0.6492 (tm-30) cc_final: 0.6233 (tm-30) REVERT: Y 230 GLU cc_start: 0.8138 (tm-30) cc_final: 0.7715 (tm-30) REVERT: Y 259 ARG cc_start: 0.7011 (ttp80) cc_final: 0.6764 (ttp80) REVERT: Y 274 GLU cc_start: 0.7281 (mm-30) cc_final: 0.6499 (mm-30) REVERT: a 97 PHE cc_start: 0.7107 (m-80) cc_final: 0.6566 (m-10) REVERT: a 113 LYS cc_start: 0.8052 (mmmt) cc_final: 0.7486 (mmmt) REVERT: a 149 MET cc_start: 0.7550 (mtp) cc_final: 0.7168 (mtp) REVERT: a 169 ASN cc_start: 0.8210 (t0) cc_final: 0.7825 (t0) REVERT: a 172 LYS cc_start: 0.8875 (mmmm) cc_final: 0.8526 (mmmm) REVERT: a 192 LEU cc_start: 0.8340 (tp) cc_final: 0.7990 (tt) REVERT: a 219 GLU cc_start: 0.7472 (tt0) cc_final: 0.6913 (tt0) REVERT: a 221 GLU cc_start: 0.7994 (tp30) cc_final: 0.7666 (mm-30) REVERT: a 222 GLU cc_start: 0.8154 (tp30) cc_final: 0.7188 (tp30) REVERT: a 266 ARG cc_start: 0.8244 (ptp90) cc_final: 0.7699 (ptp90) REVERT: a 288 GLU cc_start: 0.7529 (tp30) cc_final: 0.6799 (tp30) REVERT: a 289 GLU cc_start: 0.7252 (tm-30) cc_final: 0.7018 (tm-30) REVERT: a 315 TYR cc_start: 0.8358 (t80) cc_final: 0.8104 (t80) REVERT: a 350 LEU cc_start: 0.7672 (OUTLIER) cc_final: 0.7454 (pp) REVERT: a 351 MET cc_start: 0.6299 (tpp) cc_final: 0.5945 (tpp) REVERT: c 1 MET cc_start: 0.0058 (ttt) cc_final: -0.0890 (ttt) REVERT: c 38 LEU cc_start: 0.8278 (tp) cc_final: 0.7969 (tp) REVERT: c 49 GLU cc_start: 0.6659 (tp30) cc_final: 0.6367 (tp30) REVERT: c 60 GLU cc_start: 0.7585 (tt0) cc_final: 0.7298 (tt0) REVERT: c 63 LYS cc_start: 0.8419 (mmmt) cc_final: 0.8045 (mmmt) REVERT: c 82 LYS cc_start: 0.9180 (mttm) cc_final: 0.8634 (mttm) REVERT: c 92 TYR cc_start: 0.8746 (p90) cc_final: 0.8154 (p90) REVERT: c 116 GLU cc_start: 0.7471 (tm-30) cc_final: 0.7198 (tm-30) REVERT: c 139 ILE cc_start: 0.9010 (mm) cc_final: 0.8745 (mm) REVERT: c 237 ARG cc_start: 0.7454 (ttp80) cc_final: 0.7006 (ttp80) REVERT: c 241 GLN cc_start: 0.7122 (OUTLIER) cc_final: 0.6457 (pm20) REVERT: c 247 GLU cc_start: 0.6602 (OUTLIER) cc_final: 0.6303 (pm20) REVERT: c 255 TYR cc_start: 0.8864 (t80) cc_final: 0.8648 (t80) REVERT: c 274 GLU cc_start: 0.7735 (tp30) cc_final: 0.7369 (tp30) REVERT: c 288 SER cc_start: 0.8681 (t) cc_final: 0.8379 (p) REVERT: c 294 TYR cc_start: 0.8298 (t80) cc_final: 0.8066 (t80) REVERT: e 92 TYR cc_start: 0.8174 (p90) cc_final: 0.7832 (p90) REVERT: e 118 LEU cc_start: 0.9113 (OUTLIER) cc_final: 0.8821 (pp) REVERT: e 120 LYS cc_start: 0.8798 (pptt) cc_final: 0.8392 (pptt) REVERT: e 122 LYS cc_start: 0.9038 (tptp) cc_final: 0.8755 (tptp) REVERT: e 123 PHE cc_start: 0.8440 (t80) cc_final: 0.7669 (t80) REVERT: e 126 ARG cc_start: 0.8381 (mmm-85) cc_final: 0.8176 (mmm-85) REVERT: e 127 LEU cc_start: 0.8162 (tp) cc_final: 0.7829 (mp) REVERT: e 133 ARG cc_start: 0.7896 (mmm160) cc_final: 0.7358 (tpm170) REVERT: e 153 ASP cc_start: 0.8407 (t0) cc_final: 0.8039 (t0) REVERT: e 212 GLN cc_start: 0.7371 (tm-30) cc_final: 0.6810 (tm-30) REVERT: e 221 GLU cc_start: 0.7093 (tp30) cc_final: 0.6842 (mp0) REVERT: e 226 ARG cc_start: 0.7950 (tmm-80) cc_final: 0.7666 (ttp80) REVERT: e 287 PHE cc_start: 0.7956 (m-10) cc_final: 0.7604 (m-10) REVERT: e 304 GLU cc_start: 0.7198 (tm-30) cc_final: 0.6833 (tm-30) REVERT: e 305 ASN cc_start: 0.8470 (m-40) cc_final: 0.7669 (m110) REVERT: e 324 ARG cc_start: 0.7324 (ptt-90) cc_final: 0.7078 (ptt-90) REVERT: g 43 ASN cc_start: 0.8278 (t0) cc_final: 0.8004 (t0) REVERT: g 55 GLU cc_start: 0.6869 (pp20) cc_final: 0.5818 (pp20) REVERT: g 57 ASN cc_start: 0.7952 (m-40) cc_final: 0.7222 (m-40) REVERT: g 60 LYS cc_start: 0.9012 (mtmt) cc_final: 0.8466 (mtmm) REVERT: g 76 LYS cc_start: 0.8809 (mmtm) cc_final: 0.8238 (pttt) REVERT: g 84 LYS cc_start: 0.9209 (mmpt) cc_final: 0.8880 (mmpt) REVERT: g 85 ASN cc_start: 0.8722 (m110) cc_final: 0.8502 (t0) REVERT: i 98 TYR cc_start: 0.8327 (p90) cc_final: 0.7986 (p90) REVERT: i 105 ARG cc_start: 0.6855 (mmm160) cc_final: 0.6651 (mmm160) REVERT: i 138 GLU cc_start: 0.7341 (tp30) cc_final: 0.7050 (mp0) REVERT: i 140 VAL cc_start: 0.8623 (m) cc_final: 0.8410 (p) REVERT: i 185 ARG cc_start: 0.7877 (ttm110) cc_final: 0.7549 (ttp80) REVERT: i 207 GLU cc_start: 0.6429 (mm-30) cc_final: 0.6039 (mm-30) REVERT: i 224 ILE cc_start: 0.9068 (tp) cc_final: 0.8765 (tp) REVERT: i 239 GLN cc_start: 0.8355 (mt0) cc_final: 0.8121 (mm-40) REVERT: i 255 ILE cc_start: 0.8626 (mm) cc_final: 0.8416 (mm) REVERT: i 293 TYR cc_start: 0.8282 (t80) cc_final: 0.7624 (t80) REVERT: i 300 GLU cc_start: 0.7641 (tp30) cc_final: 0.7369 (tp30) REVERT: i 313 PRO cc_start: 0.7696 (Cg_exo) cc_final: 0.7481 (Cg_endo) REVERT: i 327 TYR cc_start: 0.7865 (t80) cc_final: 0.7246 (t80) REVERT: i 331 MET cc_start: 0.8210 (tpt) cc_final: 0.7972 (mmm) REVERT: i 333 LYS cc_start: 0.8249 (ttmm) cc_final: 0.8044 (ttmm) REVERT: i 351 MET cc_start: 0.6832 (ttp) cc_final: 0.6415 (mtp) REVERT: k 117 LEU cc_start: 0.8102 (mm) cc_final: 0.7860 (mt) REVERT: k 118 VAL cc_start: 0.8702 (OUTLIER) cc_final: 0.8473 (p) REVERT: k 142 GLU cc_start: 0.6969 (mm-30) cc_final: 0.6736 (mm-30) REVERT: k 154 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.7173 (tm-30) REVERT: k 172 LYS cc_start: 0.8794 (tptm) cc_final: 0.8520 (tptp) REVERT: k 182 ASP cc_start: 0.6996 (t0) cc_final: 0.5924 (t0) REVERT: k 186 GLN cc_start: 0.8100 (mm-40) cc_final: 0.7557 (mm-40) REVERT: k 207 GLU cc_start: 0.7915 (tt0) cc_final: 0.7474 (tt0) REVERT: k 216 THR cc_start: 0.8175 (t) cc_final: 0.7699 (p) REVERT: k 217 GLN cc_start: 0.8427 (tt0) cc_final: 0.8145 (tp40) REVERT: k 218 ARG cc_start: 0.6847 (ptt-90) cc_final: 0.6532 (ptt-90) REVERT: k 219 GLU cc_start: 0.8207 (tt0) cc_final: 0.7455 (tt0) REVERT: k 221 GLU cc_start: 0.8374 (tp30) cc_final: 0.8117 (tp30) REVERT: k 258 ARG cc_start: 0.6476 (mtt90) cc_final: 0.6157 (mtm-85) REVERT: k 276 GLN cc_start: 0.7949 (tp40) cc_final: 0.7662 (tp40) REVERT: k 296 GLN cc_start: 0.7887 (tp40) cc_final: 0.7262 (tp40) REVERT: k 324 GLU cc_start: 0.7413 (tm-30) cc_final: 0.6975 (tm-30) REVERT: m 34 TYR cc_start: 0.8604 (t80) cc_final: 0.8084 (t80) REVERT: m 38 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8527 (mm) REVERT: m 52 ASN cc_start: 0.7447 (m-40) cc_final: 0.6573 (m-40) REVERT: m 55 GLU cc_start: 0.7565 (pp20) cc_final: 0.6747 (pp20) REVERT: m 87 LYS cc_start: 0.8424 (tttm) cc_final: 0.8020 (tptm) REVERT: o 42 ASN cc_start: 0.7483 (p0) cc_final: 0.7152 (p0) REVERT: o 43 ASN cc_start: 0.8056 (t0) cc_final: 0.7262 (t0) REVERT: o 47 ARG cc_start: 0.5771 (mtm110) cc_final: 0.5524 (mtm-85) REVERT: o 50 ARG cc_start: 0.7483 (OUTLIER) cc_final: 0.6969 (mmm160) REVERT: o 64 ASN cc_start: 0.7531 (m110) cc_final: 0.7014 (m110) REVERT: q 39 GLN cc_start: 0.9269 (mm-40) cc_final: 0.8789 (mm110) REVERT: q 60 LYS cc_start: 0.8273 (mmmm) cc_final: 0.8043 (mmmm) REVERT: q 78 LEU cc_start: 0.8309 (tp) cc_final: 0.8065 (tp) REVERT: u 50 ARG cc_start: 0.7554 (tpt90) cc_final: 0.7030 (tpt90) REVERT: u 56 ILE cc_start: 0.8082 (OUTLIER) cc_final: 0.7629 (tp) REVERT: Z 36 LYS cc_start: 0.7741 (ptmt) cc_final: 0.7136 (pttp) REVERT: Z 69 ILE cc_start: 0.8901 (mp) cc_final: 0.8495 (mm) REVERT: Z 71 THR cc_start: 0.8985 (t) cc_final: 0.8597 (p) REVERT: Z 77 ASP cc_start: 0.8769 (p0) cc_final: 0.8479 (p0) REVERT: Z 78 ARG cc_start: 0.8267 (ttm-80) cc_final: 0.7800 (mtp-110) REVERT: Z 96 ARG cc_start: 0.6965 (tpp80) cc_final: 0.6289 (ttm170) REVERT: Z 116 GLU cc_start: 0.7887 (tm-30) cc_final: 0.7305 (tm-30) REVERT: Z 120 LYS cc_start: 0.9081 (ttmm) cc_final: 0.8815 (ttmm) REVERT: Z 137 LYS cc_start: 0.8712 (mmpt) cc_final: 0.8437 (mmpt) REVERT: Z 142 ASP cc_start: 0.7771 (p0) cc_final: 0.7271 (p0) REVERT: Z 146 ARG cc_start: 0.7095 (OUTLIER) cc_final: 0.6865 (ptp-110) REVERT: Z 198 MET cc_start: 0.7823 (tmm) cc_final: 0.7135 (tmm) REVERT: Z 237 ARG cc_start: 0.7884 (tmm-80) cc_final: 0.7578 (ttt90) REVERT: Z 243 GLN cc_start: 0.7203 (tp-100) cc_final: 0.6782 (tp-100) REVERT: Z 259 ARG cc_start: 0.7170 (tmm160) cc_final: 0.6833 (ttp80) REVERT: Z 314 MET cc_start: 0.7640 (ttt) cc_final: 0.7340 (ttt) REVERT: b 113 LYS cc_start: 0.5440 (mptt) cc_final: 0.5113 (mmtt) REVERT: b 133 LYS cc_start: 0.7555 (tptm) cc_final: 0.7149 (mmmm) REVERT: b 153 ASP cc_start: 0.8360 (p0) cc_final: 0.8129 (p0) REVERT: b 178 THR cc_start: 0.7362 (OUTLIER) cc_final: 0.7134 (m) REVERT: b 192 LEU cc_start: 0.8463 (tp) cc_final: 0.8167 (tt) REVERT: b 196 ILE cc_start: 0.8701 (tp) cc_final: 0.8388 (tt) REVERT: b 219 GLU cc_start: 0.7607 (tt0) cc_final: 0.7025 (tt0) REVERT: b 222 GLU cc_start: 0.7962 (tp30) cc_final: 0.7148 (tp30) REVERT: b 266 ARG cc_start: 0.8403 (ptp90) cc_final: 0.7716 (ptp90) REVERT: b 288 GLU cc_start: 0.7768 (tp30) cc_final: 0.6980 (tp30) REVERT: b 294 LYS cc_start: 0.8783 (tmtt) cc_final: 0.8486 (ttpp) REVERT: b 332 GLU cc_start: 0.7664 (tm-30) cc_final: 0.7440 (tm-30) REVERT: d 25 GLU cc_start: 0.7014 (OUTLIER) cc_final: 0.6398 (pp20) REVERT: d 52 LEU cc_start: 0.7778 (tp) cc_final: 0.7531 (tp) REVERT: d 72 MET cc_start: 0.7779 (ppp) cc_final: 0.7486 (ppp) REVERT: d 78 ARG cc_start: 0.8402 (ttm-80) cc_final: 0.8164 (mtp85) REVERT: d 87 LEU cc_start: 0.8841 (mt) cc_final: 0.8560 (mt) REVERT: d 111 ASP cc_start: 0.7949 (t0) cc_final: 0.7486 (t0) REVERT: d 116 GLU cc_start: 0.7353 (tm-30) cc_final: 0.6899 (tm-30) REVERT: d 126 ARG cc_start: 0.8615 (tpp80) cc_final: 0.8229 (tpp80) REVERT: d 133 ARG cc_start: 0.7957 (mtm110) cc_final: 0.7734 (mtm110) REVERT: d 135 ASP cc_start: 0.7616 (t70) cc_final: 0.6811 (t70) REVERT: d 139 ILE cc_start: 0.8904 (mm) cc_final: 0.8447 (mm) REVERT: d 149 LEU cc_start: 0.7929 (mt) cc_final: 0.7712 (mt) REVERT: d 150 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.8092 (tp30) REVERT: d 230 GLU cc_start: 0.8349 (pp20) cc_final: 0.8048 (tm-30) REVERT: d 256 GLU cc_start: 0.7973 (mm-30) cc_final: 0.7710 (mm-30) REVERT: d 274 GLU cc_start: 0.7810 (tp30) cc_final: 0.7489 (tp30) REVERT: d 316 MET cc_start: 0.8250 (mtm) cc_final: 0.7917 (mtp) REVERT: f 27 GLU cc_start: 0.6792 (mp0) cc_final: 0.6476 (mp0) REVERT: f 65 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7754 (tt) REVERT: f 90 ASP cc_start: 0.8223 (t0) cc_final: 0.7567 (t0) REVERT: f 116 GLU cc_start: 0.7110 (OUTLIER) cc_final: 0.6261 (pm20) REVERT: f 120 LYS cc_start: 0.8734 (ptpt) cc_final: 0.8424 (ptpt) REVERT: f 122 LYS cc_start: 0.8825 (tptp) cc_final: 0.8441 (tptp) REVERT: f 128 ARG cc_start: 0.7763 (ptm160) cc_final: 0.7545 (ttp80) REVERT: f 152 ARG cc_start: 0.8336 (ttt90) cc_final: 0.7649 (ttt180) REVERT: f 206 VAL cc_start: 0.6745 (t) cc_final: 0.6399 (p) REVERT: f 212 GLN cc_start: 0.7326 (tm-30) cc_final: 0.6562 (tm-30) REVERT: f 213 ILE cc_start: 0.8427 (mp) cc_final: 0.8137 (mp) REVERT: f 221 GLU cc_start: 0.6782 (tp30) cc_final: 0.6509 (tp30) REVERT: f 232 GLU cc_start: 0.7822 (tp30) cc_final: 0.7379 (tp30) REVERT: f 250 ARG cc_start: 0.8113 (tpp80) cc_final: 0.7810 (mmt90) REVERT: f 281 LYS cc_start: 0.8218 (ttpp) cc_final: 0.7997 (ttpp) REVERT: f 287 PHE cc_start: 0.8081 (m-10) cc_final: 0.7538 (m-10) REVERT: h 34 TYR cc_start: 0.7879 (t80) cc_final: 0.7471 (t80) REVERT: h 40 GLU cc_start: 0.8305 (tt0) cc_final: 0.8019 (tt0) REVERT: h 44 ASP cc_start: 0.7489 (t0) cc_final: 0.7236 (t0) REVERT: h 60 LYS cc_start: 0.8734 (mttp) cc_final: 0.8167 (mttm) REVERT: j 104 GLU cc_start: 0.8259 (mp0) cc_final: 0.7484 (mm-30) REVERT: j 128 PHE cc_start: 0.8454 (m-10) cc_final: 0.8142 (m-10) REVERT: j 203 ARG cc_start: 0.7624 (mtp85) cc_final: 0.7052 (mtp85) REVERT: j 217 GLN cc_start: 0.8294 (tm-30) cc_final: 0.7596 (tm-30) REVERT: j 263 GLN cc_start: 0.8368 (tm-30) cc_final: 0.7838 (tm-30) REVERT: j 324 GLU cc_start: 0.7712 (tt0) cc_final: 0.7357 (tt0) REVERT: l 151 THR cc_start: 0.8342 (p) cc_final: 0.8112 (p) REVERT: l 155 ASN cc_start: 0.8186 (m110) cc_final: 0.7687 (m110) REVERT: l 160 GLU cc_start: 0.7530 (pm20) cc_final: 0.7286 (pm20) REVERT: l 164 GLN cc_start: 0.7990 (pm20) cc_final: 0.7749 (pm20) REVERT: l 172 LYS cc_start: 0.9023 (tptt) cc_final: 0.8487 (tptp) REVERT: l 203 ARG cc_start: 0.7207 (ttt90) cc_final: 0.6876 (tmt-80) REVERT: l 207 GLU cc_start: 0.7391 (tt0) cc_final: 0.6880 (tt0) REVERT: l 216 THR cc_start: 0.8187 (t) cc_final: 0.7750 (p) REVERT: l 217 GLN cc_start: 0.8377 (tt0) cc_final: 0.7714 (tm-30) REVERT: l 218 ARG cc_start: 0.7506 (mtm110) cc_final: 0.7249 (ptp-110) REVERT: l 221 GLU cc_start: 0.8259 (tp30) cc_final: 0.8044 (tp30) REVERT: l 304 GLU cc_start: 0.7412 (tp30) cc_final: 0.7017 (tp30) REVERT: l 324 GLU cc_start: 0.7528 (tm-30) cc_final: 0.7239 (tm-30) REVERT: l 333 LYS cc_start: 0.8519 (ttmm) cc_final: 0.8176 (ttmm) REVERT: n 40 GLU cc_start: 0.7589 (tt0) cc_final: 0.7363 (tt0) REVERT: n 48 GLU cc_start: 0.7281 (tt0) cc_final: 0.6904 (tt0) REVERT: n 52 ASN cc_start: 0.7721 (m-40) cc_final: 0.6870 (m-40) REVERT: n 55 GLU cc_start: 0.7393 (pp20) cc_final: 0.6673 (pp20) REVERT: n 60 LYS cc_start: 0.8542 (mtpp) cc_final: 0.8229 (mtpp) REVERT: n 84 LYS cc_start: 0.8812 (tppp) cc_final: 0.8528 (mmmm) REVERT: p 41 VAL cc_start: 0.8802 (OUTLIER) cc_final: 0.8459 (m) REVERT: p 42 ASN cc_start: 0.8004 (p0) cc_final: 0.7644 (p0) REVERT: p 43 ASN cc_start: 0.8064 (p0) cc_final: 0.7820 (p0) REVERT: p 62 ASP cc_start: 0.8413 (p0) cc_final: 0.7551 (p0) REVERT: p 64 ASN cc_start: 0.7656 (m-40) cc_final: 0.6450 (m-40) REVERT: p 84 LYS cc_start: 0.8519 (tppp) cc_final: 0.8270 (tppp) REVERT: r 54 ARG cc_start: 0.6572 (ptm160) cc_final: 0.5414 (ptm160) REVERT: r 80 ASN cc_start: 0.8781 (m110) cc_final: 0.8369 (m110) REVERT: t 39 GLN cc_start: 0.8743 (tp-100) cc_final: 0.7708 (tp-100) REVERT: t 42 ASN cc_start: 0.7835 (m110) cc_final: 0.7423 (m110) REVERT: t 43 ASN cc_start: 0.8238 (m-40) cc_final: 0.7192 (m110) REVERT: t 50 ARG cc_start: 0.8109 (mmm-85) cc_final: 0.7795 (mmm-85) REVERT: t 56 ILE cc_start: 0.8595 (mp) cc_final: 0.8379 (pt) REVERT: t 85 ASN cc_start: 0.8664 (t0) cc_final: 0.8421 (t0) REVERT: t 87 LYS cc_start: 0.8453 (tppp) cc_final: 0.8188 (tppp) REVERT: M 18 MET cc_start: 0.7395 (mmt) cc_final: 0.6826 (mmm) REVERT: M 69 ILE cc_start: 0.8779 (mp) cc_final: 0.8378 (mm) REVERT: M 71 THR cc_start: 0.8750 (t) cc_final: 0.8286 (p) REVERT: M 77 ASP cc_start: 0.8807 (p0) cc_final: 0.8393 (p0) REVERT: M 90 ASP cc_start: 0.8531 (t0) cc_final: 0.7807 (m-30) REVERT: M 96 ARG cc_start: 0.6968 (tpp80) cc_final: 0.5992 (tpp80) REVERT: M 116 GLU cc_start: 0.7712 (tm-30) cc_final: 0.7278 (tm-30) REVERT: M 120 LYS cc_start: 0.8841 (tttm) cc_final: 0.8501 (ttmm) REVERT: M 134 LEU cc_start: 0.8272 (pp) cc_final: 0.7799 (pp) REVERT: M 139 ILE cc_start: 0.8941 (OUTLIER) cc_final: 0.8608 (tp) REVERT: M 198 MET cc_start: 0.7917 (tmm) cc_final: 0.7254 (tmm) REVERT: M 211 LYS cc_start: 0.8721 (ttpt) cc_final: 0.8336 (ttpt) REVERT: M 218 GLU cc_start: 0.6621 (tm-30) cc_final: 0.6319 (tm-30) REVERT: M 230 GLU cc_start: 0.8210 (tm-30) cc_final: 0.7861 (tm-30) REVERT: M 231 ARG cc_start: 0.7515 (mtm180) cc_final: 0.7189 (mtm180) REVERT: M 271 MET cc_start: 0.8162 (ptt) cc_final: 0.7776 (ptm) REVERT: M 274 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7343 (tm-30) REVERT: M 287 PHE cc_start: 0.7430 (m-80) cc_final: 0.6985 (m-80) REVERT: M 313 VAL cc_start: 0.8254 (t) cc_final: 0.7923 (p) REVERT: N 142 GLU cc_start: 0.6333 (tp30) cc_final: 0.6025 (tp30) REVERT: N 166 ARG cc_start: 0.7937 (tpt170) cc_final: 0.7574 (tpt170) REVERT: N 181 ASP cc_start: 0.8058 (p0) cc_final: 0.7435 (p0) REVERT: N 182 ASP cc_start: 0.7719 (m-30) cc_final: 0.7149 (m-30) REVERT: N 186 GLN cc_start: 0.8242 (OUTLIER) cc_final: 0.7761 (mm-40) REVERT: N 192 LEU cc_start: 0.8032 (tp) cc_final: 0.7678 (tt) REVERT: N 217 GLN cc_start: 0.7869 (mm110) cc_final: 0.7346 (mm-40) REVERT: N 221 GLU cc_start: 0.8063 (tp30) cc_final: 0.7831 (mm-30) REVERT: N 222 GLU cc_start: 0.7939 (tp30) cc_final: 0.7117 (tp30) REVERT: N 262 GLN cc_start: 0.8528 (tp-100) cc_final: 0.8149 (tp40) REVERT: N 266 ARG cc_start: 0.8291 (ptp90) cc_final: 0.7695 (ptp90) REVERT: N 269 GLU cc_start: 0.8022 (mm-30) cc_final: 0.7522 (mm-30) REVERT: N 272 THR cc_start: 0.8109 (m) cc_final: 0.7831 (p) REVERT: N 273 ASN cc_start: 0.8523 (t0) cc_final: 0.8226 (m-40) REVERT: N 288 GLU cc_start: 0.7650 (tp30) cc_final: 0.6929 (tp30) REVERT: N 291 ARG cc_start: 0.7680 (ttp-170) cc_final: 0.7270 (ttp80) REVERT: N 320 GLU cc_start: 0.8281 (tp30) cc_final: 0.7933 (tp30) REVERT: N 324 GLU cc_start: 0.6942 (tm-30) cc_final: 0.6597 (tm-30) REVERT: N 345 ASP cc_start: 0.7052 (t0) cc_final: 0.6610 (t0) REVERT: N 351 MET cc_start: 0.7603 (OUTLIER) cc_final: 0.7398 (mtm) REVERT: O 40 ASP cc_start: 0.8276 (p0) cc_final: 0.5684 (t70) REVERT: O 41 ASP cc_start: 0.7304 (m-30) cc_final: 0.6494 (m-30) REVERT: O 72 MET cc_start: 0.7823 (ppp) cc_final: 0.7521 (ppp) REVERT: O 92 TYR cc_start: 0.8891 (p90) cc_final: 0.8404 (p90) REVERT: O 94 LYS cc_start: 0.8077 (mmmm) cc_final: 0.7791 (mmmm) REVERT: O 102 ARG cc_start: 0.8367 (mtp-110) cc_final: 0.7854 (mtp-110) REVERT: O 111 ASP cc_start: 0.7724 (t0) cc_final: 0.7135 (t0) REVERT: O 116 GLU cc_start: 0.7472 (tm-30) cc_final: 0.7059 (tm-30) REVERT: O 134 LEU cc_start: 0.8588 (tp) cc_final: 0.8194 (tp) REVERT: O 201 LEU cc_start: 0.8082 (OUTLIER) cc_final: 0.7764 (tt) REVERT: O 214 ASN cc_start: 0.8518 (m-40) cc_final: 0.7906 (m-40) REVERT: O 221 GLU cc_start: 0.7210 (tm-30) cc_final: 0.6504 (tm-30) REVERT: O 232 GLU cc_start: 0.8026 (tp30) cc_final: 0.7731 (mp0) REVERT: O 241 GLN cc_start: 0.7471 (OUTLIER) cc_final: 0.7067 (mp10) REVERT: O 247 GLU cc_start: 0.6575 (pm20) cc_final: 0.6126 (pm20) REVERT: O 254 ASP cc_start: 0.8111 (m-30) cc_final: 0.7791 (m-30) REVERT: O 256 GLU cc_start: 0.7979 (mm-30) cc_final: 0.7248 (mm-30) REVERT: O 259 ARG cc_start: 0.7321 (ttp80) cc_final: 0.6490 (ttp80) REVERT: O 274 GLU cc_start: 0.7849 (tp30) cc_final: 0.7471 (tp30) REVERT: O 299 SER cc_start: 0.8591 (t) cc_final: 0.8093 (p) REVERT: P 90 ASP cc_start: 0.8068 (t0) cc_final: 0.7639 (t0) REVERT: P 99 ASP cc_start: 0.7507 (t0) cc_final: 0.7134 (t0) REVERT: P 121 ARG cc_start: 0.7880 (mmp80) cc_final: 0.7371 (mmp80) REVERT: P 122 LYS cc_start: 0.9165 (tptp) cc_final: 0.8788 (tptp) REVERT: P 125 ASP cc_start: 0.8354 (m-30) cc_final: 0.7955 (m-30) REVERT: P 153 ASP cc_start: 0.8328 (t0) cc_final: 0.7870 (t0) REVERT: P 208 VAL cc_start: 0.8696 (OUTLIER) cc_final: 0.8460 (p) REVERT: P 212 GLN cc_start: 0.7331 (tm-30) cc_final: 0.6668 (tm-30) REVERT: P 213 ILE cc_start: 0.8416 (mp) cc_final: 0.8139 (mp) REVERT: P 256 GLU cc_start: 0.7816 (mm-30) cc_final: 0.6501 (mm-30) REVERT: P 259 ARG cc_start: 0.7988 (tmm-80) cc_final: 0.7542 (tmm-80) REVERT: P 312 ASP cc_start: 0.7659 (m-30) cc_final: 0.7393 (m-30) REVERT: P 321 ASP cc_start: 0.7723 (m-30) cc_final: 0.7522 (t0) REVERT: Q 32 VAL cc_start: 0.9372 (t) cc_final: 0.9084 (m) REVERT: Q 34 TYR cc_start: 0.7854 (t80) cc_final: 0.7645 (t80) REVERT: Q 60 LYS cc_start: 0.8756 (mttp) cc_final: 0.8306 (mttm) REVERT: Q 85 ASN cc_start: 0.8717 (t0) cc_final: 0.8280 (t0) REVERT: R 133 LYS cc_start: 0.8350 (tppt) cc_final: 0.7780 (tppt) REVERT: R 138 GLU cc_start: 0.7550 (mm-30) cc_final: 0.6939 (mp0) REVERT: R 155 ASN cc_start: 0.8542 (m-40) cc_final: 0.7906 (m-40) REVERT: R 160 GLU cc_start: 0.8027 (tm-30) cc_final: 0.7405 (tm-30) REVERT: R 217 GLN cc_start: 0.8234 (tm-30) cc_final: 0.7540 (tm-30) REVERT: R 219 GLU cc_start: 0.8021 (tm-30) cc_final: 0.7753 (tp30) REVERT: R 222 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.8166 (tm-30) REVERT: R 224 ILE cc_start: 0.8981 (tp) cc_final: 0.8676 (tp) REVERT: R 245 GLU cc_start: 0.8331 (mp0) cc_final: 0.7661 (mp0) REVERT: R 263 GLN cc_start: 0.8086 (tm-30) cc_final: 0.7647 (tm-30) REVERT: R 266 ARG cc_start: 0.7581 (mpt-90) cc_final: 0.7237 (tpp80) REVERT: R 289 GLU cc_start: 0.8052 (tp30) cc_final: 0.7644 (tp30) REVERT: R 293 TYR cc_start: 0.8616 (t80) cc_final: 0.8393 (t80) REVERT: R 304 GLU cc_start: 0.7707 (tp30) cc_final: 0.7281 (tp30) REVERT: R 312 LEU cc_start: 0.8111 (tt) cc_final: 0.7813 (tt) REVERT: R 313 PRO cc_start: 0.8125 (Cg_exo) cc_final: 0.7883 (Cg_endo) REVERT: R 315 TYR cc_start: 0.7586 (t80) cc_final: 0.7195 (t80) REVERT: R 327 TYR cc_start: 0.7772 (t80) cc_final: 0.7540 (t80) REVERT: R 331 MET cc_start: 0.8149 (mmm) cc_final: 0.7844 (mmm) REVERT: R 349 ASN cc_start: 0.7243 (OUTLIER) cc_final: 0.6893 (p0) REVERT: S 111 PHE cc_start: 0.7039 (m-80) cc_final: 0.6718 (m-10) REVERT: S 133 LYS cc_start: 0.8329 (tmmt) cc_final: 0.7821 (tmmt) REVERT: S 136 ASN cc_start: 0.8390 (m-40) cc_final: 0.7957 (m-40) REVERT: S 151 THR cc_start: 0.8056 (p) cc_final: 0.7844 (p) REVERT: S 155 ASN cc_start: 0.7686 (m110) cc_final: 0.7464 (m110) REVERT: S 160 GLU cc_start: 0.7742 (pm20) cc_final: 0.7357 (pm20) REVERT: S 166 ARG cc_start: 0.7822 (ttm-80) cc_final: 0.7593 (ttm-80) REVERT: S 172 LYS cc_start: 0.8938 (tptt) cc_final: 0.8696 (tptm) REVERT: S 207 GLU cc_start: 0.7715 (tt0) cc_final: 0.7450 (tt0) REVERT: S 216 THR cc_start: 0.8419 (t) cc_final: 0.8103 (p) REVERT: S 217 GLN cc_start: 0.8493 (tt0) cc_final: 0.8193 (tp40) REVERT: S 221 GLU cc_start: 0.8504 (tp30) cc_final: 0.8287 (tp30) REVERT: S 296 GLN cc_start: 0.7878 (tp40) cc_final: 0.7249 (tp40) REVERT: S 324 GLU cc_start: 0.7615 (tm-30) cc_final: 0.7313 (tm-30) REVERT: S 344 ASN cc_start: 0.7767 (t0) cc_final: 0.7445 (t0) REVERT: S 351 MET cc_start: 0.6514 (mpt) cc_final: 0.5878 (mpm) REVERT: T 34 TYR cc_start: 0.8712 (t80) cc_final: 0.8480 (t80) REVERT: T 38 LEU cc_start: 0.8997 (mt) cc_final: 0.8631 (mt) REVERT: T 40 GLU cc_start: 0.7690 (tp30) cc_final: 0.7343 (tp30) REVERT: T 55 GLU cc_start: 0.7600 (pp20) cc_final: 0.7031 (pp20) REVERT: T 61 LYS cc_start: 0.8267 (mmpt) cc_final: 0.7967 (mmpt) REVERT: T 84 LYS cc_start: 0.8619 (mmmt) cc_final: 0.8232 (mmmm) REVERT: T 89 VAL cc_start: 0.8557 (t) cc_final: 0.8116 (m) REVERT: T 109 MET cc_start: 0.7255 (ptm) cc_final: 0.6943 (ptm) REVERT: U 43 ASN cc_start: 0.8264 (t0) cc_final: 0.7723 (t0) REVERT: U 52 ASN cc_start: 0.7927 (p0) cc_final: 0.7433 (p0) REVERT: U 82 LEU cc_start: 0.8517 (mt) cc_final: 0.8317 (mt) REVERT: U 84 LYS cc_start: 0.8675 (tppp) cc_final: 0.8332 (tppp) REVERT: U 86 VAL cc_start: 0.8903 (t) cc_final: 0.8654 (m) REVERT: U 94 GLU cc_start: 0.5321 (OUTLIER) cc_final: 0.4396 (pp20) REVERT: V 50 ARG cc_start: 0.7454 (OUTLIER) cc_final: 0.5846 (tmm160) REVERT: V 103 PHE cc_start: 0.8468 (t80) cc_final: 0.8149 (t80) REVERT: W 39 GLN cc_start: 0.8616 (mp10) cc_final: 0.8104 (tp-100) REVERT: W 43 ASN cc_start: 0.8252 (m110) cc_final: 0.7281 (m110) REVERT: W 55 GLU cc_start: 0.8238 (tm-30) cc_final: 0.7882 (tm-30) REVERT: W 64 ASN cc_start: 0.8580 (p0) cc_final: 0.8322 (p0) REVERT: W 65 ARG cc_start: 0.8010 (mtm-85) cc_final: 0.7635 (mtm-85) REVERT: W 87 LYS cc_start: 0.8442 (tppp) cc_final: 0.8159 (tppp) REVERT: X 62 ASP cc_start: 0.8866 (OUTLIER) cc_final: 0.8598 (p0) outliers start: 399 outliers final: 321 residues processed: 3538 average time/residue: 0.6859 time to fit residues: 3957.1970 Evaluate side-chains 3726 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 3369 time to evaluate : 5.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 LYS Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 174 LEU Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain B residue 333 LYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 241 GLN Chi-restraints excluded: chain C residue 244 GLU Chi-restraints excluded: chain C residue 247 GLU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 198 MET Chi-restraints excluded: chain D residue 208 VAL Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 ASN Chi-restraints excluded: chain D residue 223 ILE Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain E residue 31 LYS Chi-restraints excluded: chain E residue 57 ASN Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain F residue 128 PHE Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 296 GLN Chi-restraints excluded: chain F residue 305 VAL Chi-restraints excluded: chain F residue 333 LYS Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 343 VAL Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 349 ASN Chi-restraints excluded: chain F residue 350 LEU Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 161 MET Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 231 ILE Chi-restraints excluded: chain G residue 261 GLU Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 316 LYS Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain H residue 39 GLN Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain I residue 50 ARG Chi-restraints excluded: chain I residue 62 ASP Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain L residue 103 PHE Chi-restraints excluded: chain Y residue 77 ASP Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 91 SER Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 308 SER Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain a residue 92 TRP Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 190 SER Chi-restraints excluded: chain a residue 200 THR Chi-restraints excluded: chain a residue 210 THR Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 316 LYS Chi-restraints excluded: chain a residue 340 LYS Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain c residue 25 GLU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 71 THR Chi-restraints excluded: chain c residue 118 LEU Chi-restraints excluded: chain c residue 203 ILE Chi-restraints excluded: chain c residue 210 ILE Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 247 GLU Chi-restraints excluded: chain c residue 248 LYS Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 107 THR Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 121 ARG Chi-restraints excluded: chain e residue 136 VAL Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 155 LEU Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain e residue 316 MET Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 171 GLU Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 321 ILE Chi-restraints excluded: chain i residue 328 ILE Chi-restraints excluded: chain i residue 341 VAL Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain k residue 92 TRP Chi-restraints excluded: chain k residue 118 VAL Chi-restraints excluded: chain k residue 132 VAL Chi-restraints excluded: chain k residue 148 VAL Chi-restraints excluded: chain k residue 150 LEU Chi-restraints excluded: chain k residue 154 GLU Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 173 TYR Chi-restraints excluded: chain k residue 190 SER Chi-restraints excluded: chain k residue 255 ILE Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 289 GLU Chi-restraints excluded: chain k residue 333 LYS Chi-restraints excluded: chain k residue 341 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 39 GLN Chi-restraints excluded: chain m residue 57 ASN Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 72 VAL Chi-restraints excluded: chain o residue 50 ARG Chi-restraints excluded: chain o residue 70 ILE Chi-restraints excluded: chain o residue 79 ASP Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain q residue 40 GLU Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 51 ILE Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 146 ARG Chi-restraints excluded: chain Z residue 258 THR Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 117 LEU Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain b residue 151 THR Chi-restraints excluded: chain b residue 178 THR Chi-restraints excluded: chain b residue 186 GLN Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain b residue 350 LEU Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 71 THR Chi-restraints excluded: chain d residue 107 THR Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain d residue 150 GLU Chi-restraints excluded: chain d residue 210 ILE Chi-restraints excluded: chain d residue 261 LEU Chi-restraints excluded: chain f residue 52 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 97 ILE Chi-restraints excluded: chain f residue 116 GLU Chi-restraints excluded: chain f residue 136 VAL Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 227 MET Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 258 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 222 GLU Chi-restraints excluded: chain j residue 225 ARG Chi-restraints excluded: chain j residue 228 ASP Chi-restraints excluded: chain j residue 265 ILE Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 302 GLN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 341 VAL Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 111 PHE Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain l residue 148 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain l residue 167 VAL Chi-restraints excluded: chain l residue 173 TYR Chi-restraints excluded: chain l residue 188 THR Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 231 ILE Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 289 GLU Chi-restraints excluded: chain l residue 316 LYS Chi-restraints excluded: chain l residue 341 VAL Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain p residue 41 VAL Chi-restraints excluded: chain p residue 45 GLN Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain p residue 66 TYR Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 39 GLN Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 62 ASP Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain v residue 51 ILE Chi-restraints excluded: chain v residue 70 ILE Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 139 ILE Chi-restraints excluded: chain M residue 147 LEU Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 109 THR Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 127 THR Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 148 VAL Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 186 GLN Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 210 THR Chi-restraints excluded: chain N residue 247 VAL Chi-restraints excluded: chain N residue 261 GLU Chi-restraints excluded: chain N residue 333 LYS Chi-restraints excluded: chain N residue 335 LEU Chi-restraints excluded: chain N residue 337 ASN Chi-restraints excluded: chain N residue 351 MET Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 56 ILE Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 74 ASN Chi-restraints excluded: chain O residue 133 ARG Chi-restraints excluded: chain O residue 201 LEU Chi-restraints excluded: chain O residue 203 ILE Chi-restraints excluded: chain O residue 210 ILE Chi-restraints excluded: chain O residue 241 GLN Chi-restraints excluded: chain O residue 243 GLN Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain O residue 282 LEU Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 53 HIS Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 116 GLU Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 208 VAL Chi-restraints excluded: chain P residue 210 ILE Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 238 HIS Chi-restraints excluded: chain P residue 260 THR Chi-restraints excluded: chain P residue 263 GLU Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 82 LEU Chi-restraints excluded: chain Q residue 89 VAL Chi-restraints excluded: chain R residue 130 ASP Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 231 ILE Chi-restraints excluded: chain R residue 278 ARG Chi-restraints excluded: chain R residue 310 LYS Chi-restraints excluded: chain R residue 328 ILE Chi-restraints excluded: chain R residue 341 VAL Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain S residue 127 THR Chi-restraints excluded: chain S residue 132 VAL Chi-restraints excluded: chain S residue 140 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 148 VAL Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain S residue 204 ILE Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 289 GLU Chi-restraints excluded: chain S residue 316 LYS Chi-restraints excluded: chain S residue 349 ASN Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 35 SER Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain U residue 32 VAL Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 39 GLN Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 88 VAL Chi-restraints excluded: chain W residue 107 PHE Chi-restraints excluded: chain X residue 39 GLN Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 62 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 739 optimal weight: 0.8980 chunk 779 optimal weight: 0.7980 chunk 711 optimal weight: 4.9990 chunk 758 optimal weight: 0.9990 chunk 456 optimal weight: 4.9990 chunk 330 optimal weight: 5.9990 chunk 595 optimal weight: 0.9980 chunk 232 optimal weight: 2.9990 chunk 685 optimal weight: 0.8980 chunk 716 optimal weight: 0.7980 chunk 755 optimal weight: 0.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 241 GLN B 186 GLN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 337 ASN ** G 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 302 GLN ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 52 ASN c 114 GLN i 337 ASN ** q 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 305 ASN h 85 ASN ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 337 ASN ** n 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 80 ASN T 85 ASN W 57 ASN ** X 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7437 moved from start: 0.3761 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.884 70385 Z= 0.347 Angle : 0.773 29.011 95107 Z= 0.401 Chirality : 0.047 0.339 10792 Planarity : 0.005 0.072 12405 Dihedral : 5.575 56.134 9742 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 15.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.84 % Favored : 93.16 % Rotamer: Outliers : 5.47 % Allowed : 29.50 % Favored : 65.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.09), residues: 8570 helix: 1.62 (0.08), residues: 4250 sheet: -0.75 (0.15), residues: 1196 loop : -2.28 (0.10), residues: 3124 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP X 106 HIS 0.004 0.001 HIS Y 53 PHE 0.037 0.002 PHE I 37 TYR 0.037 0.002 TYR d 294 ARG 0.022 0.001 ARG v 47 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3784 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 408 poor density : 3376 time to evaluate : 6.072 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ILE cc_start: 0.8797 (mt) cc_final: 0.8484 (mm) REVERT: A 71 THR cc_start: 0.8778 (t) cc_final: 0.8416 (p) REVERT: A 77 ASP cc_start: 0.8800 (p0) cc_final: 0.8405 (p0) REVERT: A 85 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8348 (mtpm) REVERT: A 95 TRP cc_start: 0.8360 (p-90) cc_final: 0.8057 (p-90) REVERT: A 104 TYR cc_start: 0.8406 (t80) cc_final: 0.8024 (t80) REVERT: A 114 GLN cc_start: 0.8011 (mp10) cc_final: 0.7686 (mp10) REVERT: A 116 GLU cc_start: 0.8109 (tm-30) cc_final: 0.7628 (tm-30) REVERT: A 137 LYS cc_start: 0.8595 (mmpt) cc_final: 0.8314 (mmpt) REVERT: A 198 MET cc_start: 0.8286 (tmm) cc_final: 0.7731 (tmm) REVERT: A 230 GLU cc_start: 0.8333 (tm-30) cc_final: 0.7858 (tm-30) REVERT: A 259 ARG cc_start: 0.7141 (ttp80) cc_final: 0.6811 (ttp80) REVERT: A 283 PHE cc_start: 0.7376 (m-10) cc_final: 0.6996 (m-80) REVERT: A 314 MET cc_start: 0.7588 (ttt) cc_final: 0.7316 (ttt) REVERT: B 132 VAL cc_start: 0.7689 (m) cc_final: 0.7404 (p) REVERT: B 133 LYS cc_start: 0.7700 (tptm) cc_final: 0.6923 (mmmm) REVERT: B 142 GLU cc_start: 0.7056 (tp30) cc_final: 0.6806 (tp30) REVERT: B 143 LEU cc_start: 0.7486 (mt) cc_final: 0.7018 (mt) REVERT: B 169 ASN cc_start: 0.8132 (t0) cc_final: 0.7740 (t0) REVERT: B 174 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8475 (mm) REVERT: B 218 ARG cc_start: 0.7454 (ttm110) cc_final: 0.7130 (ttm110) REVERT: B 222 GLU cc_start: 0.7914 (tp30) cc_final: 0.7214 (tp30) REVERT: B 237 ASN cc_start: 0.7764 (m-40) cc_final: 0.7371 (m-40) REVERT: B 262 GLN cc_start: 0.8569 (tp40) cc_final: 0.8261 (tp40) REVERT: B 266 ARG cc_start: 0.8433 (ptp90) cc_final: 0.7777 (ptp90) REVERT: B 315 TYR cc_start: 0.8575 (t80) cc_final: 0.8119 (t80) REVERT: B 320 GLU cc_start: 0.8315 (tp30) cc_final: 0.7985 (tp30) REVERT: B 344 ASN cc_start: 0.8593 (t0) cc_final: 0.8380 (t0) REVERT: B 345 ASP cc_start: 0.7875 (t0) cc_final: 0.7642 (t0) REVERT: C 52 LEU cc_start: 0.8172 (tp) cc_final: 0.7869 (tp) REVERT: C 63 LYS cc_start: 0.8582 (mmmt) cc_final: 0.8210 (mmmt) REVERT: C 72 MET cc_start: 0.7924 (ppp) cc_final: 0.7553 (ppp) REVERT: C 82 LYS cc_start: 0.9321 (mmtt) cc_final: 0.8958 (mmtp) REVERT: C 92 TYR cc_start: 0.8691 (p90) cc_final: 0.8337 (p90) REVERT: C 96 ARG cc_start: 0.8287 (ttt90) cc_final: 0.7708 (ttt90) REVERT: C 114 GLN cc_start: 0.7811 (mt0) cc_final: 0.7560 (mt0) REVERT: C 116 GLU cc_start: 0.7260 (tm-30) cc_final: 0.6817 (tm-30) REVERT: C 139 ILE cc_start: 0.8931 (mm) cc_final: 0.8512 (mm) REVERT: C 214 ASN cc_start: 0.8390 (m-40) cc_final: 0.7884 (m-40) REVERT: C 221 GLU cc_start: 0.7322 (tm-30) cc_final: 0.6784 (tm-30) REVERT: C 236 ARG cc_start: 0.7902 (tpp80) cc_final: 0.7671 (tpp80) REVERT: C 237 ARG cc_start: 0.7501 (tmm-80) cc_final: 0.7055 (tmm-80) REVERT: C 243 GLN cc_start: 0.7567 (tp40) cc_final: 0.7175 (tp40) REVERT: C 247 GLU cc_start: 0.6892 (OUTLIER) cc_final: 0.6275 (pm20) REVERT: C 271 MET cc_start: 0.7983 (ttm) cc_final: 0.7766 (tpp) REVERT: C 274 GLU cc_start: 0.7918 (tp30) cc_final: 0.7663 (tp30) REVERT: C 321 ASP cc_start: 0.8083 (p0) cc_final: 0.7677 (p0) REVERT: D 64 MET cc_start: 0.7626 (mmp) cc_final: 0.7380 (mmp) REVERT: D 90 ASP cc_start: 0.7958 (t0) cc_final: 0.7202 (t0) REVERT: D 94 LYS cc_start: 0.7053 (mtpt) cc_final: 0.6774 (mtpt) REVERT: D 99 ASP cc_start: 0.7388 (t70) cc_final: 0.6925 (t0) REVERT: D 133 ARG cc_start: 0.8052 (mmm160) cc_final: 0.7509 (tpm170) REVERT: D 204 GLU cc_start: 0.7307 (pt0) cc_final: 0.6969 (pp20) REVERT: D 207 ASP cc_start: 0.6621 (t0) cc_final: 0.6221 (t0) REVERT: D 208 VAL cc_start: 0.8879 (OUTLIER) cc_final: 0.8369 (p) REVERT: D 212 GLN cc_start: 0.7159 (tm-30) cc_final: 0.6549 (tm-30) REVERT: D 256 GLU cc_start: 0.7814 (mm-30) cc_final: 0.6440 (mm-30) REVERT: D 259 ARG cc_start: 0.7875 (tmm-80) cc_final: 0.7443 (tmm-80) REVERT: D 324 ARG cc_start: 0.7350 (ptp90) cc_final: 0.6818 (ptt90) REVERT: D 326 MET cc_start: 0.8339 (tpp) cc_final: 0.7436 (mtp) REVERT: E 50 ARG cc_start: 0.6870 (mtt-85) cc_final: 0.6418 (mtt-85) REVERT: E 60 LYS cc_start: 0.8791 (mttt) cc_final: 0.8391 (mttm) REVERT: F 158 ARG cc_start: 0.7936 (ttt90) cc_final: 0.7582 (ttm-80) REVERT: F 160 GLU cc_start: 0.7982 (tm-30) cc_final: 0.7409 (tm-30) REVERT: F 190 SER cc_start: 0.8860 (p) cc_final: 0.8631 (t) REVERT: F 201 MET cc_start: 0.8105 (tpt) cc_final: 0.7772 (tpt) REVERT: F 205 LEU cc_start: 0.8130 (OUTLIER) cc_final: 0.7856 (mm) REVERT: F 209 ARG cc_start: 0.6894 (mtm180) cc_final: 0.6592 (mtm180) REVERT: F 217 GLN cc_start: 0.8024 (tm-30) cc_final: 0.7458 (tm-30) REVERT: F 239 GLN cc_start: 0.8367 (mt0) cc_final: 0.8087 (mm-40) REVERT: F 248 LYS cc_start: 0.7995 (pttp) cc_final: 0.7433 (pttp) REVERT: F 263 GLN cc_start: 0.8051 (tm-30) cc_final: 0.7344 (tm-30) REVERT: F 266 ARG cc_start: 0.7761 (tpp80) cc_final: 0.7507 (mmt-90) REVERT: F 286 ILE cc_start: 0.8148 (mt) cc_final: 0.7942 (tt) REVERT: F 327 TYR cc_start: 0.7623 (t80) cc_final: 0.7366 (t80) REVERT: G 133 LYS cc_start: 0.8767 (tmtt) cc_final: 0.8475 (tmtt) REVERT: G 135 VAL cc_start: 0.6802 (OUTLIER) cc_final: 0.6214 (m) REVERT: G 155 ASN cc_start: 0.8042 (m110) cc_final: 0.7498 (m110) REVERT: G 160 GLU cc_start: 0.7283 (pm20) cc_final: 0.6931 (pm20) REVERT: G 164 GLN cc_start: 0.8081 (pm20) cc_final: 0.7741 (pm20) REVERT: G 172 LYS cc_start: 0.9063 (tptt) cc_final: 0.8814 (tptt) REVERT: G 182 ASP cc_start: 0.6732 (t0) cc_final: 0.6060 (t0) REVERT: G 186 GLN cc_start: 0.7984 (mm-40) cc_final: 0.7486 (mm-40) REVERT: G 198 LYS cc_start: 0.8574 (ptpp) cc_final: 0.8374 (ptpp) REVERT: G 207 GLU cc_start: 0.7708 (tt0) cc_final: 0.7270 (tt0) REVERT: G 216 THR cc_start: 0.8385 (t) cc_final: 0.8049 (p) REVERT: G 218 ARG cc_start: 0.7466 (ptp-110) cc_final: 0.6756 (ptt-90) REVERT: G 221 GLU cc_start: 0.8262 (tp30) cc_final: 0.7717 (tp30) REVERT: G 233 LEU cc_start: 0.8598 (mt) cc_final: 0.8022 (pt) REVERT: G 274 GLU cc_start: 0.7369 (tp30) cc_final: 0.7037 (tp30) REVERT: G 296 GLN cc_start: 0.8247 (tt0) cc_final: 0.7894 (tt0) REVERT: G 324 GLU cc_start: 0.7455 (tm-30) cc_final: 0.6922 (tm-30) REVERT: G 333 LYS cc_start: 0.8508 (ttmm) cc_final: 0.8262 (ttmm) REVERT: H 34 TYR cc_start: 0.8507 (t80) cc_final: 0.7909 (t80) REVERT: H 38 LEU cc_start: 0.8948 (mm) cc_final: 0.8495 (mm) REVERT: H 52 ASN cc_start: 0.8178 (m110) cc_final: 0.7665 (m-40) REVERT: H 54 ARG cc_start: 0.8101 (ptt90) cc_final: 0.7548 (ppt170) REVERT: H 55 GLU cc_start: 0.7892 (pt0) cc_final: 0.7368 (pp20) REVERT: H 56 ILE cc_start: 0.8509 (mt) cc_final: 0.8278 (mp) REVERT: H 80 ASN cc_start: 0.8726 (t0) cc_final: 0.8513 (t0) REVERT: H 81 LEU cc_start: 0.9361 (mt) cc_final: 0.9134 (tp) REVERT: H 87 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8052 (tptm) REVERT: I 34 TYR cc_start: 0.8699 (t80) cc_final: 0.8240 (t80) REVERT: I 55 GLU cc_start: 0.7276 (OUTLIER) cc_final: 0.7073 (tp30) REVERT: I 56 ILE cc_start: 0.8377 (mm) cc_final: 0.7971 (mm) REVERT: I 103 PHE cc_start: 0.8886 (m-10) cc_final: 0.8526 (m-10) REVERT: J 48 GLU cc_start: 0.7657 (tm-30) cc_final: 0.6477 (tp30) REVERT: J 74 ASP cc_start: 0.8862 (t0) cc_final: 0.8588 (t0) REVERT: J 80 ASN cc_start: 0.8685 (m110) cc_final: 0.8316 (m110) REVERT: K 60 LYS cc_start: 0.8760 (ptpp) cc_final: 0.7342 (ptpp) REVERT: K 85 ASN cc_start: 0.8852 (t0) cc_final: 0.8622 (t0) REVERT: K 87 LYS cc_start: 0.8527 (tppp) cc_final: 0.8135 (tppp) REVERT: L 50 ARG cc_start: 0.6786 (ttp80) cc_final: 0.6442 (ttp80) REVERT: L 62 ASP cc_start: 0.8884 (OUTLIER) cc_final: 0.8575 (p0) REVERT: Y 18 MET cc_start: 0.7471 (mmm) cc_final: 0.6932 (mmm) REVERT: Y 39 ARG cc_start: 0.7918 (tpm170) cc_final: 0.7683 (tpp-160) REVERT: Y 69 ILE cc_start: 0.8921 (mp) cc_final: 0.8700 (mm) REVERT: Y 71 THR cc_start: 0.9146 (t) cc_final: 0.8809 (p) REVERT: Y 77 ASP cc_start: 0.8576 (OUTLIER) cc_final: 0.8207 (p0) REVERT: Y 85 LYS cc_start: 0.8632 (mttp) cc_final: 0.8173 (mtpp) REVERT: Y 104 TYR cc_start: 0.8341 (t80) cc_final: 0.8048 (t80) REVERT: Y 114 GLN cc_start: 0.8027 (mp10) cc_final: 0.7781 (mp10) REVERT: Y 116 GLU cc_start: 0.7808 (tm-30) cc_final: 0.7259 (tm-30) REVERT: Y 125 ASP cc_start: 0.7753 (m-30) cc_final: 0.7358 (m-30) REVERT: Y 198 MET cc_start: 0.7830 (tmm) cc_final: 0.7183 (tmm) REVERT: Y 218 GLU cc_start: 0.6387 (tm-30) cc_final: 0.6019 (tm-30) REVERT: Y 230 GLU cc_start: 0.8165 (tm-30) cc_final: 0.7727 (tm-30) REVERT: Y 259 ARG cc_start: 0.7027 (ttp80) cc_final: 0.6759 (ttp80) REVERT: Y 274 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6461 (mm-30) REVERT: Y 285 ASP cc_start: 0.8076 (m-30) cc_final: 0.7513 (m-30) REVERT: Y 314 MET cc_start: 0.7644 (ttt) cc_final: 0.7339 (ttt) REVERT: a 97 PHE cc_start: 0.7072 (m-80) cc_final: 0.6535 (m-10) REVERT: a 113 LYS cc_start: 0.8076 (mmmt) cc_final: 0.7365 (mmmt) REVERT: a 169 ASN cc_start: 0.8197 (t0) cc_final: 0.7730 (t0) REVERT: a 171 GLU cc_start: 0.8332 (pp20) cc_final: 0.8095 (pp20) REVERT: a 172 LYS cc_start: 0.8860 (mmmm) cc_final: 0.8473 (mmmm) REVERT: a 219 GLU cc_start: 0.7545 (tt0) cc_final: 0.6899 (tt0) REVERT: a 222 GLU cc_start: 0.8141 (tp30) cc_final: 0.7188 (tp30) REVERT: a 266 ARG cc_start: 0.8261 (ptp90) cc_final: 0.7391 (ptp90) REVERT: a 288 GLU cc_start: 0.7515 (tp30) cc_final: 0.6773 (tp30) REVERT: a 289 GLU cc_start: 0.7220 (tm-30) cc_final: 0.6989 (tm-30) REVERT: a 315 TYR cc_start: 0.8323 (t80) cc_final: 0.8050 (t80) REVERT: a 350 LEU cc_start: 0.7661 (OUTLIER) cc_final: 0.7442 (pp) REVERT: a 351 MET cc_start: 0.6329 (tpp) cc_final: 0.5973 (tpp) REVERT: c 1 MET cc_start: 0.0054 (ttt) cc_final: -0.0904 (ttt) REVERT: c 38 LEU cc_start: 0.8215 (tp) cc_final: 0.7979 (tp) REVERT: c 39 ARG cc_start: 0.8511 (mpt180) cc_final: 0.8211 (mpt180) REVERT: c 60 GLU cc_start: 0.7525 (tt0) cc_final: 0.7137 (tt0) REVERT: c 63 LYS cc_start: 0.8381 (mmmt) cc_final: 0.8005 (mmmt) REVERT: c 82 LYS cc_start: 0.9126 (mttm) cc_final: 0.8693 (mttm) REVERT: c 92 TYR cc_start: 0.8729 (p90) cc_final: 0.8223 (p90) REVERT: c 111 ASP cc_start: 0.8059 (t0) cc_final: 0.7648 (t0) REVERT: c 116 GLU cc_start: 0.7449 (tm-30) cc_final: 0.7166 (tm-30) REVERT: c 139 ILE cc_start: 0.9002 (mm) cc_final: 0.8698 (mm) REVERT: c 237 ARG cc_start: 0.7398 (ttp80) cc_final: 0.6943 (ttp80) REVERT: c 241 GLN cc_start: 0.7090 (OUTLIER) cc_final: 0.6478 (pm20) REVERT: c 247 GLU cc_start: 0.6595 (OUTLIER) cc_final: 0.6366 (pm20) REVERT: c 259 ARG cc_start: 0.7952 (ttp80) cc_final: 0.7724 (tmm-80) REVERT: c 274 GLU cc_start: 0.7697 (tp30) cc_final: 0.7367 (tp30) REVERT: c 288 SER cc_start: 0.8505 (t) cc_final: 0.8158 (p) REVERT: e 92 TYR cc_start: 0.8202 (p90) cc_final: 0.7867 (p90) REVERT: e 118 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8804 (pp) REVERT: e 120 LYS cc_start: 0.8795 (pptt) cc_final: 0.8366 (pptt) REVERT: e 122 LYS cc_start: 0.9019 (tptp) cc_final: 0.8705 (tptp) REVERT: e 123 PHE cc_start: 0.8412 (t80) cc_final: 0.7677 (t80) REVERT: e 126 ARG cc_start: 0.8383 (mmm-85) cc_final: 0.8165 (mmm-85) REVERT: e 127 LEU cc_start: 0.8056 (tp) cc_final: 0.7717 (mp) REVERT: e 133 ARG cc_start: 0.7863 (mmm160) cc_final: 0.7352 (tpm170) REVERT: e 153 ASP cc_start: 0.8361 (t0) cc_final: 0.8009 (t0) REVERT: e 212 GLN cc_start: 0.7316 (tm-30) cc_final: 0.6751 (tm-30) REVERT: e 221 GLU cc_start: 0.7065 (tp30) cc_final: 0.6823 (mp0) REVERT: e 226 ARG cc_start: 0.7934 (tmm-80) cc_final: 0.7653 (ttp80) REVERT: e 287 PHE cc_start: 0.7903 (m-10) cc_final: 0.7547 (m-10) REVERT: e 324 ARG cc_start: 0.7274 (ptt-90) cc_final: 0.6984 (ptt-90) REVERT: g 34 TYR cc_start: 0.7976 (t80) cc_final: 0.7714 (t80) REVERT: g 37 PHE cc_start: 0.9225 (t80) cc_final: 0.9007 (t80) REVERT: g 43 ASN cc_start: 0.8228 (t0) cc_final: 0.7906 (t0) REVERT: g 55 GLU cc_start: 0.6866 (pp20) cc_final: 0.5833 (pp20) REVERT: g 57 ASN cc_start: 0.7935 (m-40) cc_final: 0.7158 (m-40) REVERT: g 60 LYS cc_start: 0.9005 (mtmt) cc_final: 0.8465 (mtmm) REVERT: g 65 ARG cc_start: 0.7658 (mmt90) cc_final: 0.7294 (mmt90) REVERT: g 76 LYS cc_start: 0.8777 (mmtm) cc_final: 0.8232 (pttt) REVERT: g 85 ASN cc_start: 0.8705 (m110) cc_final: 0.8453 (t0) REVERT: i 98 TYR cc_start: 0.8273 (p90) cc_final: 0.7871 (p90) REVERT: i 104 GLU cc_start: 0.8422 (mm-30) cc_final: 0.7476 (mm-30) REVERT: i 105 ARG cc_start: 0.6881 (mmm160) cc_final: 0.6652 (mmm160) REVERT: i 140 VAL cc_start: 0.8559 (m) cc_final: 0.8336 (p) REVERT: i 167 VAL cc_start: 0.7618 (p) cc_final: 0.7234 (m) REVERT: i 185 ARG cc_start: 0.7945 (ttm110) cc_final: 0.7561 (ttp80) REVERT: i 207 GLU cc_start: 0.6500 (mm-30) cc_final: 0.6165 (mm-30) REVERT: i 224 ILE cc_start: 0.9068 (tp) cc_final: 0.8774 (tp) REVERT: i 239 GLN cc_start: 0.8474 (mt0) cc_final: 0.8266 (mm-40) REVERT: i 293 TYR cc_start: 0.8271 (t80) cc_final: 0.7570 (t80) REVERT: i 300 GLU cc_start: 0.7630 (tp30) cc_final: 0.7369 (tp30) REVERT: i 313 PRO cc_start: 0.7685 (Cg_exo) cc_final: 0.7401 (Cg_endo) REVERT: i 327 TYR cc_start: 0.7863 (t80) cc_final: 0.7226 (t80) REVERT: i 331 MET cc_start: 0.8182 (tpt) cc_final: 0.7940 (mmm) REVERT: i 351 MET cc_start: 0.6851 (ttp) cc_final: 0.6431 (mtp) REVERT: k 117 LEU cc_start: 0.8090 (mm) cc_final: 0.7842 (mt) REVERT: k 118 VAL cc_start: 0.8702 (OUTLIER) cc_final: 0.8464 (p) REVERT: k 142 GLU cc_start: 0.6932 (mm-30) cc_final: 0.6730 (mm-30) REVERT: k 154 GLU cc_start: 0.7602 (OUTLIER) cc_final: 0.7154 (tm-30) REVERT: k 172 LYS cc_start: 0.8757 (tptm) cc_final: 0.8438 (tptp) REVERT: k 182 ASP cc_start: 0.6984 (t0) cc_final: 0.5889 (t0) REVERT: k 186 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7696 (mm-40) REVERT: k 207 GLU cc_start: 0.7867 (tt0) cc_final: 0.7432 (tt0) REVERT: k 216 THR cc_start: 0.8160 (t) cc_final: 0.7690 (p) REVERT: k 217 GLN cc_start: 0.8412 (tt0) cc_final: 0.8117 (tp40) REVERT: k 218 ARG cc_start: 0.6838 (ptt-90) cc_final: 0.6532 (ptt-90) REVERT: k 219 GLU cc_start: 0.8179 (tt0) cc_final: 0.7411 (tt0) REVERT: k 221 GLU cc_start: 0.8379 (tp30) cc_final: 0.8121 (tp30) REVERT: k 276 GLN cc_start: 0.7918 (tp40) cc_final: 0.7630 (tp40) REVERT: k 296 GLN cc_start: 0.7866 (tp40) cc_final: 0.7224 (tp40) REVERT: k 324 GLU cc_start: 0.7406 (tm-30) cc_final: 0.6986 (tm-30) REVERT: m 34 TYR cc_start: 0.8552 (t80) cc_final: 0.8070 (t80) REVERT: m 38 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8582 (mm) REVERT: m 52 ASN cc_start: 0.7465 (m-40) cc_final: 0.6585 (m-40) REVERT: m 55 GLU cc_start: 0.7597 (pp20) cc_final: 0.6774 (pp20) REVERT: m 61 LYS cc_start: 0.8651 (ttmm) cc_final: 0.8160 (ttmm) REVERT: m 87 LYS cc_start: 0.8360 (tttm) cc_final: 0.7991 (tptm) REVERT: o 42 ASN cc_start: 0.7431 (p0) cc_final: 0.7058 (p0) REVERT: o 43 ASN cc_start: 0.8059 (t0) cc_final: 0.7145 (t0) REVERT: o 45 GLN cc_start: 0.8716 (mp10) cc_final: 0.8053 (mp10) REVERT: o 47 ARG cc_start: 0.5842 (mtm110) cc_final: 0.5629 (mtm-85) REVERT: o 50 ARG cc_start: 0.7501 (OUTLIER) cc_final: 0.6972 (mmm160) REVERT: o 64 ASN cc_start: 0.7464 (m110) cc_final: 0.6940 (m110) REVERT: q 39 GLN cc_start: 0.9262 (mm-40) cc_final: 0.8771 (mm110) REVERT: q 60 LYS cc_start: 0.8200 (mmmm) cc_final: 0.7987 (mmmm) REVERT: q 78 LEU cc_start: 0.8244 (tp) cc_final: 0.8044 (tp) REVERT: s 60 LYS cc_start: 0.8385 (ptpp) cc_final: 0.8140 (ptpp) REVERT: s 91 GLU cc_start: 0.7671 (pm20) cc_final: 0.6782 (pm20) REVERT: u 50 ARG cc_start: 0.7481 (tpt90) cc_final: 0.6965 (tpt90) REVERT: u 56 ILE cc_start: 0.8018 (OUTLIER) cc_final: 0.7584 (tp) REVERT: u 65 ARG cc_start: 0.8108 (ptp90) cc_final: 0.7760 (ptp90) REVERT: Z 1 MET cc_start: 0.3887 (ppp) cc_final: 0.3608 (ppp) REVERT: Z 36 LYS cc_start: 0.7725 (ptmt) cc_final: 0.7128 (pttp) REVERT: Z 69 ILE cc_start: 0.8842 (mp) cc_final: 0.8626 (mm) REVERT: Z 71 THR cc_start: 0.8985 (t) cc_final: 0.8552 (p) REVERT: Z 77 ASP cc_start: 0.8745 (p0) cc_final: 0.8426 (p0) REVERT: Z 78 ARG cc_start: 0.8263 (ttm-80) cc_final: 0.7794 (mtp-110) REVERT: Z 116 GLU cc_start: 0.7853 (tm-30) cc_final: 0.7236 (tm-30) REVERT: Z 120 LYS cc_start: 0.9074 (ttmm) cc_final: 0.8804 (ttmm) REVERT: Z 137 LYS cc_start: 0.8724 (mmpt) cc_final: 0.8438 (mmpt) REVERT: Z 142 ASP cc_start: 0.7732 (p0) cc_final: 0.7218 (p0) REVERT: Z 146 ARG cc_start: 0.7091 (OUTLIER) cc_final: 0.6878 (ptp-110) REVERT: Z 198 MET cc_start: 0.7800 (tmm) cc_final: 0.7076 (tmm) REVERT: Z 203 ILE cc_start: 0.7723 (mm) cc_final: 0.7125 (mm) REVERT: Z 237 ARG cc_start: 0.7892 (tmm-80) cc_final: 0.7582 (ttt90) REVERT: Z 243 GLN cc_start: 0.7202 (tp-100) cc_final: 0.6789 (tp-100) REVERT: Z 259 ARG cc_start: 0.7138 (tmm160) cc_final: 0.6810 (ttp80) REVERT: Z 314 MET cc_start: 0.7706 (ttt) cc_final: 0.7383 (ttt) REVERT: b 113 LYS cc_start: 0.5453 (mptt) cc_final: 0.5156 (mmtt) REVERT: b 125 LYS cc_start: 0.6123 (mmmm) cc_final: 0.5838 (mmmm) REVERT: b 133 LYS cc_start: 0.7546 (tptm) cc_final: 0.7153 (mmmm) REVERT: b 166 ARG cc_start: 0.7401 (tpt170) cc_final: 0.7181 (tpt170) REVERT: b 178 THR cc_start: 0.7267 (OUTLIER) cc_final: 0.6941 (m) REVERT: b 192 LEU cc_start: 0.8423 (tp) cc_final: 0.8141 (tt) REVERT: b 207 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7538 (mt-10) REVERT: b 219 GLU cc_start: 0.7553 (tt0) cc_final: 0.6989 (tt0) REVERT: b 221 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7791 (mm-30) REVERT: b 222 GLU cc_start: 0.7947 (tp30) cc_final: 0.7118 (tp30) REVERT: b 266 ARG cc_start: 0.8405 (ptp90) cc_final: 0.7711 (ptp90) REVERT: b 288 GLU cc_start: 0.7781 (tp30) cc_final: 0.6959 (tp30) REVERT: b 294 LYS cc_start: 0.8763 (tmtt) cc_final: 0.8479 (ttpp) REVERT: d 18 MET cc_start: 0.7860 (mmm) cc_final: 0.7620 (mmm) REVERT: d 25 GLU cc_start: 0.7040 (OUTLIER) cc_final: 0.6378 (pp20) REVERT: d 41 ASP cc_start: 0.6981 (m-30) cc_final: 0.6297 (t0) REVERT: d 49 GLU cc_start: 0.7092 (tp30) cc_final: 0.6446 (tm-30) REVERT: d 52 LEU cc_start: 0.7791 (tp) cc_final: 0.7548 (tp) REVERT: d 72 MET cc_start: 0.7771 (ppp) cc_final: 0.7429 (ppp) REVERT: d 78 ARG cc_start: 0.8387 (ttm-80) cc_final: 0.8004 (mtp85) REVERT: d 87 LEU cc_start: 0.8825 (mt) cc_final: 0.8574 (mt) REVERT: d 111 ASP cc_start: 0.7945 (t0) cc_final: 0.7519 (t0) REVERT: d 116 GLU cc_start: 0.7310 (tm-30) cc_final: 0.6876 (tm-30) REVERT: d 126 ARG cc_start: 0.8614 (tpp80) cc_final: 0.8260 (tpp80) REVERT: d 135 ASP cc_start: 0.7707 (t70) cc_final: 0.6919 (t70) REVERT: d 139 ILE cc_start: 0.8903 (mm) cc_final: 0.8435 (mm) REVERT: d 149 LEU cc_start: 0.7875 (mt) cc_final: 0.7653 (mt) REVERT: d 150 GLU cc_start: 0.8359 (OUTLIER) cc_final: 0.8082 (tp30) REVERT: d 256 GLU cc_start: 0.7960 (mm-30) cc_final: 0.7699 (mm-30) REVERT: d 274 GLU cc_start: 0.7762 (tp30) cc_final: 0.7506 (tp30) REVERT: d 294 TYR cc_start: 0.8112 (t80) cc_final: 0.7703 (t80) REVERT: d 316 MET cc_start: 0.8164 (mtm) cc_final: 0.7911 (mtp) REVERT: f 27 GLU cc_start: 0.6743 (mp0) cc_final: 0.6423 (mp0) REVERT: f 65 LEU cc_start: 0.8105 (OUTLIER) cc_final: 0.7731 (tt) REVERT: f 90 ASP cc_start: 0.8203 (t0) cc_final: 0.7567 (t0) REVERT: f 116 GLU cc_start: 0.7018 (OUTLIER) cc_final: 0.6151 (pm20) REVERT: f 120 LYS cc_start: 0.8612 (ptpt) cc_final: 0.8257 (ptpt) REVERT: f 122 LYS cc_start: 0.8836 (tptp) cc_final: 0.8450 (tptp) REVERT: f 128 ARG cc_start: 0.7718 (ptm160) cc_final: 0.7514 (ttp80) REVERT: f 152 ARG cc_start: 0.8312 (ttt90) cc_final: 0.7597 (ttt180) REVERT: f 206 VAL cc_start: 0.6605 (t) cc_final: 0.6278 (p) REVERT: f 212 GLN cc_start: 0.7260 (tm-30) cc_final: 0.6498 (tm-30) REVERT: f 213 ILE cc_start: 0.8414 (mp) cc_final: 0.8124 (mp) REVERT: f 221 GLU cc_start: 0.6824 (tp30) cc_final: 0.6577 (tp30) REVERT: f 232 GLU cc_start: 0.7800 (tp30) cc_final: 0.7346 (tp30) REVERT: f 250 ARG cc_start: 0.8066 (tpp80) cc_final: 0.7757 (mmt90) REVERT: f 256 GLU cc_start: 0.8314 (mm-30) cc_final: 0.7171 (mm-30) REVERT: f 259 ARG cc_start: 0.7884 (ttp80) cc_final: 0.7574 (tmm-80) REVERT: f 281 LYS cc_start: 0.8230 (ttpp) cc_final: 0.7996 (ttpp) REVERT: f 287 PHE cc_start: 0.7928 (m-10) cc_final: 0.7439 (m-10) REVERT: f 304 GLU cc_start: 0.7125 (tm-30) cc_final: 0.6867 (tm-30) REVERT: f 314 MET cc_start: 0.7846 (ttt) cc_final: 0.7543 (ttt) REVERT: h 34 TYR cc_start: 0.7856 (t80) cc_final: 0.7470 (t80) REVERT: h 40 GLU cc_start: 0.8288 (tt0) cc_final: 0.8003 (tt0) REVERT: h 44 ASP cc_start: 0.7443 (t0) cc_final: 0.7191 (t0) REVERT: h 60 LYS cc_start: 0.8697 (mttp) cc_final: 0.8132 (mttm) REVERT: j 104 GLU cc_start: 0.8144 (OUTLIER) cc_final: 0.7431 (mm-30) REVERT: j 114 PHE cc_start: 0.7780 (t80) cc_final: 0.7571 (t80) REVERT: j 128 PHE cc_start: 0.8458 (m-10) cc_final: 0.8177 (m-10) REVERT: j 203 ARG cc_start: 0.7585 (mtp85) cc_final: 0.6985 (mtp85) REVERT: j 217 GLN cc_start: 0.8277 (tm-30) cc_final: 0.7575 (tm-30) REVERT: j 263 GLN cc_start: 0.8308 (tm-30) cc_final: 0.7793 (tm-30) REVERT: j 324 GLU cc_start: 0.7689 (tt0) cc_final: 0.7244 (tt0) REVERT: j 327 TYR cc_start: 0.8128 (t80) cc_final: 0.7712 (t80) REVERT: l 151 THR cc_start: 0.8336 (p) cc_final: 0.8108 (p) REVERT: l 155 ASN cc_start: 0.8174 (m110) cc_final: 0.7652 (m110) REVERT: l 160 GLU cc_start: 0.7507 (pm20) cc_final: 0.7256 (pm20) REVERT: l 166 ARG cc_start: 0.7816 (ttt90) cc_final: 0.7052 (ttt90) REVERT: l 172 LYS cc_start: 0.8874 (tptt) cc_final: 0.8543 (tptp) REVERT: l 184 LEU cc_start: 0.8655 (tp) cc_final: 0.8375 (tt) REVERT: l 203 ARG cc_start: 0.7184 (ttt90) cc_final: 0.6869 (tmt-80) REVERT: l 207 GLU cc_start: 0.7335 (tt0) cc_final: 0.6823 (tt0) REVERT: l 216 THR cc_start: 0.8171 (t) cc_final: 0.7723 (p) REVERT: l 217 GLN cc_start: 0.8373 (tt0) cc_final: 0.7687 (tm-30) REVERT: l 218 ARG cc_start: 0.7483 (mtm110) cc_final: 0.7213 (ptp-110) REVERT: l 221 GLU cc_start: 0.8246 (tp30) cc_final: 0.8034 (tp30) REVERT: l 304 GLU cc_start: 0.7438 (tp30) cc_final: 0.7082 (tp30) REVERT: l 324 GLU cc_start: 0.7500 (tm-30) cc_final: 0.7187 (tm-30) REVERT: l 333 LYS cc_start: 0.8497 (ttmm) cc_final: 0.8131 (ttmm) REVERT: n 40 GLU cc_start: 0.7575 (tt0) cc_final: 0.7359 (tt0) REVERT: n 52 ASN cc_start: 0.7669 (m-40) cc_final: 0.6845 (m-40) REVERT: n 55 GLU cc_start: 0.7392 (pp20) cc_final: 0.6549 (pp20) REVERT: n 60 LYS cc_start: 0.8540 (mtpp) cc_final: 0.8223 (mtpp) REVERT: n 84 LYS cc_start: 0.8823 (tppp) cc_final: 0.8520 (mmmm) REVERT: n 87 LYS cc_start: 0.8422 (tptp) cc_final: 0.8127 (tptp) REVERT: p 41 VAL cc_start: 0.8826 (OUTLIER) cc_final: 0.8483 (m) REVERT: p 42 ASN cc_start: 0.7978 (p0) cc_final: 0.7534 (p0) REVERT: p 43 ASN cc_start: 0.8013 (p0) cc_final: 0.7802 (p0) REVERT: p 48 GLU cc_start: 0.5951 (OUTLIER) cc_final: 0.5474 (tp30) REVERT: p 62 ASP cc_start: 0.8327 (p0) cc_final: 0.7360 (p0) REVERT: p 64 ASN cc_start: 0.7499 (m-40) cc_final: 0.6189 (m-40) REVERT: p 84 LYS cc_start: 0.8548 (tppp) cc_final: 0.8244 (tppp) REVERT: r 54 ARG cc_start: 0.6589 (ptm160) cc_final: 0.5606 (ptm160) REVERT: r 80 ASN cc_start: 0.8750 (m110) cc_final: 0.8322 (m110) REVERT: t 39 GLN cc_start: 0.8759 (tp-100) cc_final: 0.7668 (tp-100) REVERT: t 42 ASN cc_start: 0.7736 (m110) cc_final: 0.7332 (m110) REVERT: t 43 ASN cc_start: 0.8208 (m-40) cc_final: 0.7182 (m110) REVERT: t 87 LYS cc_start: 0.8386 (tppp) cc_final: 0.8136 (tppp) REVERT: v 91 GLU cc_start: 0.8116 (tm-30) cc_final: 0.7885 (pp20) REVERT: M 18 MET cc_start: 0.7356 (mmt) cc_final: 0.6778 (mmm) REVERT: M 69 ILE cc_start: 0.8700 (mp) cc_final: 0.8171 (mm) REVERT: M 71 THR cc_start: 0.8738 (t) cc_final: 0.8283 (p) REVERT: M 77 ASP cc_start: 0.8844 (p0) cc_final: 0.8400 (p0) REVERT: M 90 ASP cc_start: 0.8510 (t0) cc_final: 0.7795 (m-30) REVERT: M 96 ARG cc_start: 0.6978 (tpp80) cc_final: 0.5975 (tpp80) REVERT: M 116 GLU cc_start: 0.7679 (tm-30) cc_final: 0.7252 (tm-30) REVERT: M 126 ARG cc_start: 0.8099 (mmt90) cc_final: 0.7884 (mmt-90) REVERT: M 134 LEU cc_start: 0.8278 (pp) cc_final: 0.7784 (pp) REVERT: M 139 ILE cc_start: 0.8920 (tp) cc_final: 0.8577 (tp) REVERT: M 198 MET cc_start: 0.7903 (tmm) cc_final: 0.7245 (tmm) REVERT: M 218 GLU cc_start: 0.6556 (tm-30) cc_final: 0.6308 (tm-30) REVERT: M 230 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7882 (tm-30) REVERT: M 231 ARG cc_start: 0.7483 (mtm180) cc_final: 0.7174 (mtm180) REVERT: M 271 MET cc_start: 0.8154 (ptt) cc_final: 0.7799 (ptm) REVERT: M 313 VAL cc_start: 0.8258 (t) cc_final: 0.7952 (p) REVERT: M 314 MET cc_start: 0.7465 (ttt) cc_final: 0.7194 (ttt) REVERT: N 142 GLU cc_start: 0.6269 (tp30) cc_final: 0.5985 (tp30) REVERT: N 166 ARG cc_start: 0.7918 (tpt170) cc_final: 0.7591 (tpt170) REVERT: N 181 ASP cc_start: 0.8079 (p0) cc_final: 0.7442 (p0) REVERT: N 182 ASP cc_start: 0.7606 (m-30) cc_final: 0.7102 (m-30) REVERT: N 186 GLN cc_start: 0.8261 (OUTLIER) cc_final: 0.7823 (mm-40) REVERT: N 192 LEU cc_start: 0.8004 (tp) cc_final: 0.7683 (tt) REVERT: N 221 GLU cc_start: 0.8039 (tp30) cc_final: 0.7823 (mm-30) REVERT: N 222 GLU cc_start: 0.7924 (tp30) cc_final: 0.7093 (tp30) REVERT: N 262 GLN cc_start: 0.8515 (tp-100) cc_final: 0.8160 (tp40) REVERT: N 266 ARG cc_start: 0.8273 (ptp90) cc_final: 0.7668 (ptp90) REVERT: N 269 GLU cc_start: 0.8004 (mm-30) cc_final: 0.7478 (mm-30) REVERT: N 272 THR cc_start: 0.8060 (m) cc_final: 0.7804 (p) REVERT: N 288 GLU cc_start: 0.7682 (tp30) cc_final: 0.6970 (tp30) REVERT: N 291 ARG cc_start: 0.7662 (ttp-170) cc_final: 0.7296 (ttp-110) REVERT: N 315 TYR cc_start: 0.8730 (t80) cc_final: 0.8450 (t80) REVERT: N 320 GLU cc_start: 0.8227 (tp30) cc_final: 0.7929 (tp30) REVERT: N 324 GLU cc_start: 0.6873 (tm-30) cc_final: 0.6541 (tm-30) REVERT: N 329 GLU cc_start: 0.8071 (tp30) cc_final: 0.7597 (tp30) REVERT: N 345 ASP cc_start: 0.7078 (t0) cc_final: 0.6353 (t0) REVERT: N 351 MET cc_start: 0.7580 (mtm) cc_final: 0.7355 (mtm) REVERT: O 39 ARG cc_start: 0.8559 (mpt180) cc_final: 0.7966 (mtm-85) REVERT: O 40 ASP cc_start: 0.8194 (p0) cc_final: 0.5600 (t70) REVERT: O 41 ASP cc_start: 0.7201 (m-30) cc_final: 0.6449 (m-30) REVERT: O 72 MET cc_start: 0.7853 (ppp) cc_final: 0.7538 (ppp) REVERT: O 92 TYR cc_start: 0.8879 (p90) cc_final: 0.8461 (p90) REVERT: O 94 LYS cc_start: 0.8056 (mmmm) cc_final: 0.7793 (mmmm) REVERT: O 102 ARG cc_start: 0.8341 (mtp-110) cc_final: 0.7881 (mtp-110) REVERT: O 111 ASP cc_start: 0.7713 (t0) cc_final: 0.7126 (t0) REVERT: O 116 GLU cc_start: 0.7406 (tm-30) cc_final: 0.6873 (tm-30) REVERT: O 134 LEU cc_start: 0.8553 (tp) cc_final: 0.8310 (tp) REVERT: O 201 LEU cc_start: 0.8083 (OUTLIER) cc_final: 0.7763 (tt) REVERT: O 214 ASN cc_start: 0.8476 (m-40) cc_final: 0.7850 (m-40) REVERT: O 221 GLU cc_start: 0.7059 (tm-30) cc_final: 0.6264 (tm-30) REVERT: O 232 GLU cc_start: 0.8055 (tp30) cc_final: 0.7676 (mp0) REVERT: O 241 GLN cc_start: 0.7393 (OUTLIER) cc_final: 0.7014 (mp10) REVERT: O 247 GLU cc_start: 0.6527 (pm20) cc_final: 0.5863 (pm20) REVERT: O 254 ASP cc_start: 0.8088 (m-30) cc_final: 0.7788 (m-30) REVERT: O 256 GLU cc_start: 0.7947 (mm-30) cc_final: 0.7253 (mm-30) REVERT: O 259 ARG cc_start: 0.7334 (ttp80) cc_final: 0.6466 (ttp80) REVERT: O 274 GLU cc_start: 0.7812 (tp30) cc_final: 0.7464 (tp30) REVERT: O 299 SER cc_start: 0.8538 (t) cc_final: 0.8032 (p) REVERT: P 90 ASP cc_start: 0.8028 (t0) cc_final: 0.7627 (t0) REVERT: P 99 ASP cc_start: 0.7456 (t0) cc_final: 0.7028 (t0) REVERT: P 121 ARG cc_start: 0.7778 (mmp80) cc_final: 0.7094 (mmp80) REVERT: P 122 LYS cc_start: 0.9152 (tptp) cc_final: 0.8773 (tptp) REVERT: P 125 ASP cc_start: 0.8409 (m-30) cc_final: 0.7854 (m-30) REVERT: P 153 ASP cc_start: 0.8268 (t0) cc_final: 0.7789 (t0) REVERT: P 208 VAL cc_start: 0.8711 (OUTLIER) cc_final: 0.8455 (p) REVERT: P 212 GLN cc_start: 0.7326 (tm-30) cc_final: 0.6673 (tm-30) REVERT: P 213 ILE cc_start: 0.8405 (mp) cc_final: 0.8126 (mp) REVERT: P 256 GLU cc_start: 0.7781 (mm-30) cc_final: 0.6414 (mm-30) REVERT: P 259 ARG cc_start: 0.7969 (tmm-80) cc_final: 0.7531 (tmm-80) REVERT: P 312 ASP cc_start: 0.7697 (m-30) cc_final: 0.7418 (m-30) REVERT: P 321 ASP cc_start: 0.7664 (m-30) cc_final: 0.7453 (t0) REVERT: Q 32 VAL cc_start: 0.9351 (t) cc_final: 0.9106 (m) REVERT: Q 34 TYR cc_start: 0.7785 (t80) cc_final: 0.7525 (t80) REVERT: Q 37 PHE cc_start: 0.9117 (t80) cc_final: 0.8551 (t80) REVERT: Q 40 GLU cc_start: 0.7906 (tp30) cc_final: 0.7701 (tp30) REVERT: Q 60 LYS cc_start: 0.8756 (mttp) cc_final: 0.8298 (mttm) REVERT: Q 85 ASN cc_start: 0.8726 (t0) cc_final: 0.8341 (t0) REVERT: R 133 LYS cc_start: 0.8338 (tppt) cc_final: 0.7766 (tppt) REVERT: R 138 GLU cc_start: 0.7415 (mm-30) cc_final: 0.6803 (mp0) REVERT: R 154 GLU cc_start: 0.8333 (tp30) cc_final: 0.8117 (mm-30) REVERT: R 160 GLU cc_start: 0.8021 (tm-30) cc_final: 0.7443 (tm-30) REVERT: R 217 GLN cc_start: 0.8211 (tm-30) cc_final: 0.7551 (tm-30) REVERT: R 219 GLU cc_start: 0.7999 (tm-30) cc_final: 0.7738 (tp30) REVERT: R 222 GLU cc_start: 0.8509 (OUTLIER) cc_final: 0.8154 (tm-30) REVERT: R 224 ILE cc_start: 0.8975 (tp) cc_final: 0.8677 (tp) REVERT: R 245 GLU cc_start: 0.8275 (mp0) cc_final: 0.7887 (mp0) REVERT: R 263 GLN cc_start: 0.8080 (tm-30) cc_final: 0.7634 (tm-30) REVERT: R 266 ARG cc_start: 0.7600 (mpt-90) cc_final: 0.7232 (tpp80) REVERT: R 289 GLU cc_start: 0.8030 (tp30) cc_final: 0.7623 (tp30) REVERT: R 293 TYR cc_start: 0.8619 (t80) cc_final: 0.8381 (t80) REVERT: R 304 GLU cc_start: 0.7580 (tp30) cc_final: 0.7227 (tp30) REVERT: R 312 LEU cc_start: 0.7888 (tt) cc_final: 0.7593 (tt) REVERT: R 313 PRO cc_start: 0.8067 (Cg_exo) cc_final: 0.7850 (Cg_endo) REVERT: R 315 TYR cc_start: 0.7574 (t80) cc_final: 0.7190 (t80) REVERT: R 327 TYR cc_start: 0.7772 (t80) cc_final: 0.7541 (t80) REVERT: R 331 MET cc_start: 0.8079 (mmm) cc_final: 0.7782 (mmm) REVERT: R 332 GLU cc_start: 0.7834 (tm-30) cc_final: 0.7530 (tm-30) REVERT: R 349 ASN cc_start: 0.7238 (OUTLIER) cc_final: 0.6904 (p0) REVERT: S 133 LYS cc_start: 0.8307 (tmmt) cc_final: 0.7828 (tmmt) REVERT: S 136 ASN cc_start: 0.8366 (m-40) cc_final: 0.7972 (m-40) REVERT: S 151 THR cc_start: 0.8052 (p) cc_final: 0.7822 (p) REVERT: S 155 ASN cc_start: 0.7718 (m110) cc_final: 0.7476 (m110) REVERT: S 166 ARG cc_start: 0.7854 (ttm-80) cc_final: 0.7625 (ttm-80) REVERT: S 207 GLU cc_start: 0.7681 (tt0) cc_final: 0.7417 (tt0) REVERT: S 216 THR cc_start: 0.8385 (t) cc_final: 0.8041 (p) REVERT: S 217 GLN cc_start: 0.8459 (tt0) cc_final: 0.8113 (tp40) REVERT: S 218 ARG cc_start: 0.7041 (ptt-90) cc_final: 0.6654 (ptp90) REVERT: S 221 GLU cc_start: 0.8510 (tp30) cc_final: 0.8280 (tp30) REVERT: S 276 GLN cc_start: 0.7933 (tp40) cc_final: 0.7669 (tp40) REVERT: S 296 GLN cc_start: 0.7810 (tp40) cc_final: 0.7252 (tp40) REVERT: S 324 GLU cc_start: 0.7584 (tm-30) cc_final: 0.7244 (tm-30) REVERT: S 344 ASN cc_start: 0.7717 (t0) cc_final: 0.7365 (t0) REVERT: S 351 MET cc_start: 0.6578 (mpt) cc_final: 0.5935 (mpm) REVERT: T 34 TYR cc_start: 0.8703 (t80) cc_final: 0.8386 (t80) REVERT: T 38 LEU cc_start: 0.8964 (mt) cc_final: 0.8609 (mt) REVERT: T 40 GLU cc_start: 0.7680 (tp30) cc_final: 0.7325 (tp30) REVERT: T 55 GLU cc_start: 0.7612 (pp20) cc_final: 0.7017 (pp20) REVERT: T 61 LYS cc_start: 0.8344 (mmpt) cc_final: 0.7782 (mmpt) REVERT: T 84 LYS cc_start: 0.8616 (mmmt) cc_final: 0.8213 (mmmm) REVERT: T 89 VAL cc_start: 0.8523 (t) cc_final: 0.8099 (m) REVERT: T 109 MET cc_start: 0.7239 (ptm) cc_final: 0.6920 (ptm) REVERT: U 43 ASN cc_start: 0.8267 (t0) cc_final: 0.7718 (t0) REVERT: U 52 ASN cc_start: 0.7944 (p0) cc_final: 0.7485 (p0) REVERT: U 82 LEU cc_start: 0.8508 (mt) cc_final: 0.8296 (mt) REVERT: U 84 LYS cc_start: 0.8612 (tppp) cc_final: 0.8303 (tppp) REVERT: U 86 VAL cc_start: 0.8765 (t) cc_final: 0.8530 (m) REVERT: U 94 GLU cc_start: 0.5224 (OUTLIER) cc_final: 0.4288 (pp20) REVERT: V 50 ARG cc_start: 0.7372 (OUTLIER) cc_final: 0.5966 (tmm160) REVERT: V 103 PHE cc_start: 0.8470 (t80) cc_final: 0.8155 (t80) REVERT: W 43 ASN cc_start: 0.8183 (m110) cc_final: 0.7762 (m110) REVERT: W 55 GLU cc_start: 0.8185 (tm-30) cc_final: 0.7872 (tm-30) REVERT: W 60 LYS cc_start: 0.8913 (ptpt) cc_final: 0.8488 (ptpp) REVERT: W 64 ASN cc_start: 0.8793 (p0) cc_final: 0.8480 (p0) REVERT: W 87 LYS cc_start: 0.8388 (tppp) cc_final: 0.7935 (mmmm) REVERT: X 62 ASP cc_start: 0.8812 (OUTLIER) cc_final: 0.8609 (p0) outliers start: 408 outliers final: 323 residues processed: 3519 average time/residue: 0.6905 time to fit residues: 3958.2126 Evaluate side-chains 3742 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 3382 time to evaluate : 6.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 LYS Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 174 LEU Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain B residue 333 LYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 241 GLN Chi-restraints excluded: chain C residue 244 GLU Chi-restraints excluded: chain C residue 247 GLU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 208 VAL Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 ASN Chi-restraints excluded: chain D residue 223 ILE Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain E residue 57 ASN Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain F residue 128 PHE Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 296 GLN Chi-restraints excluded: chain F residue 305 VAL Chi-restraints excluded: chain F residue 310 LYS Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 343 VAL Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 161 MET Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 231 ILE Chi-restraints excluded: chain G residue 261 GLU Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 39 GLN Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 87 LYS Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain I residue 50 ARG Chi-restraints excluded: chain I residue 55 GLU Chi-restraints excluded: chain I residue 62 ASP Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain L residue 103 PHE Chi-restraints excluded: chain Y residue 77 ASP Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 91 SER Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 308 SER Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain a residue 92 TRP Chi-restraints excluded: chain a residue 148 VAL Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 190 SER Chi-restraints excluded: chain a residue 200 THR Chi-restraints excluded: chain a residue 210 THR Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 340 LYS Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 203 ILE Chi-restraints excluded: chain c residue 210 ILE Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 247 GLU Chi-restraints excluded: chain c residue 248 LYS Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 107 THR Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 121 ARG Chi-restraints excluded: chain e residue 136 VAL Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 155 LEU Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain e residue 316 MET Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 79 ASP Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 171 GLU Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 222 GLU Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 321 ILE Chi-restraints excluded: chain i residue 328 ILE Chi-restraints excluded: chain i residue 341 VAL Chi-restraints excluded: chain i residue 343 VAL Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain k residue 92 TRP Chi-restraints excluded: chain k residue 118 VAL Chi-restraints excluded: chain k residue 132 VAL Chi-restraints excluded: chain k residue 148 VAL Chi-restraints excluded: chain k residue 150 LEU Chi-restraints excluded: chain k residue 154 GLU Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 173 TYR Chi-restraints excluded: chain k residue 190 SER Chi-restraints excluded: chain k residue 255 ILE Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 274 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 284 GLN Chi-restraints excluded: chain k residue 289 GLU Chi-restraints excluded: chain k residue 338 THR Chi-restraints excluded: chain k residue 341 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 39 GLN Chi-restraints excluded: chain m residue 57 ASN Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 72 VAL Chi-restraints excluded: chain o residue 50 ARG Chi-restraints excluded: chain o residue 66 TYR Chi-restraints excluded: chain o residue 70 ILE Chi-restraints excluded: chain o residue 79 ASP Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain q residue 40 GLU Chi-restraints excluded: chain q residue 54 ARG Chi-restraints excluded: chain s residue 64 ASN Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 51 ILE Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 146 ARG Chi-restraints excluded: chain Z residue 258 THR Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 117 LEU Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain b residue 151 THR Chi-restraints excluded: chain b residue 178 THR Chi-restraints excluded: chain b residue 186 GLN Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain b residue 350 LEU Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 71 THR Chi-restraints excluded: chain d residue 107 THR Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain d residue 150 GLU Chi-restraints excluded: chain d residue 210 ILE Chi-restraints excluded: chain d residue 241 GLN Chi-restraints excluded: chain d residue 261 LEU Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 52 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 116 GLU Chi-restraints excluded: chain f residue 136 VAL Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 210 ILE Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 227 MET Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 258 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 222 GLU Chi-restraints excluded: chain j residue 225 ARG Chi-restraints excluded: chain j residue 228 ASP Chi-restraints excluded: chain j residue 231 ILE Chi-restraints excluded: chain j residue 265 ILE Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 302 GLN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 341 VAL Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 111 PHE Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain l residue 148 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain l residue 167 VAL Chi-restraints excluded: chain l residue 173 TYR Chi-restraints excluded: chain l residue 188 THR Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 231 ILE Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 316 LYS Chi-restraints excluded: chain l residue 341 VAL Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain p residue 41 VAL Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 39 GLN Chi-restraints excluded: chain r residue 47 ARG Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 62 ASP Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain v residue 51 ILE Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 147 LEU Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain M residue 308 SER Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 107 VAL Chi-restraints excluded: chain N residue 109 THR Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 127 THR Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 148 VAL Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 186 GLN Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 210 THR Chi-restraints excluded: chain N residue 247 VAL Chi-restraints excluded: chain N residue 261 GLU Chi-restraints excluded: chain N residue 333 LYS Chi-restraints excluded: chain N residue 335 LEU Chi-restraints excluded: chain N residue 337 ASN Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 56 ILE Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 74 ASN Chi-restraints excluded: chain O residue 201 LEU Chi-restraints excluded: chain O residue 203 ILE Chi-restraints excluded: chain O residue 210 ILE Chi-restraints excluded: chain O residue 241 GLN Chi-restraints excluded: chain O residue 243 GLN Chi-restraints excluded: chain O residue 257 VAL Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain O residue 282 LEU Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 53 HIS Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 116 GLU Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 208 VAL Chi-restraints excluded: chain P residue 210 ILE Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 223 ILE Chi-restraints excluded: chain P residue 238 HIS Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 79 ASP Chi-restraints excluded: chain Q residue 89 VAL Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 231 ILE Chi-restraints excluded: chain R residue 341 VAL Chi-restraints excluded: chain R residue 349 ASN Chi-restraints excluded: chain S residue 127 THR Chi-restraints excluded: chain S residue 132 VAL Chi-restraints excluded: chain S residue 140 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 148 VAL Chi-restraints excluded: chain S residue 174 LEU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain S residue 190 SER Chi-restraints excluded: chain S residue 204 ILE Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 289 GLU Chi-restraints excluded: chain S residue 316 LYS Chi-restraints excluded: chain S residue 349 ASN Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 35 SER Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain U residue 32 VAL Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 39 GLN Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 88 VAL Chi-restraints excluded: chain W residue 107 PHE Chi-restraints excluded: chain X residue 39 GLN Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 62 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 497 optimal weight: 0.9990 chunk 801 optimal weight: 3.9990 chunk 489 optimal weight: 2.9990 chunk 380 optimal weight: 0.8980 chunk 557 optimal weight: 5.9990 chunk 840 optimal weight: 3.9990 chunk 773 optimal weight: 0.9990 chunk 669 optimal weight: 8.9990 chunk 69 optimal weight: 1.9990 chunk 517 optimal weight: 3.9990 chunk 410 optimal weight: 7.9990 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 136 ASN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 337 ASN G 302 GLN ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 52 ASN ** L 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 243 GLN c 114 GLN e 305 ASN ** i 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 337 ASN ** o 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 305 ASN h 85 ASN ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 337 ASN ** n 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN R 280 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 186 GLN ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 57 ASN ** W 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7469 moved from start: 0.3807 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.882 70385 Z= 0.371 Angle : 0.793 29.035 95107 Z= 0.412 Chirality : 0.048 0.346 10792 Planarity : 0.005 0.100 12405 Dihedral : 5.574 55.537 9734 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 16.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.57 % Favored : 92.43 % Rotamer: Outliers : 5.15 % Allowed : 30.34 % Favored : 64.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.09), residues: 8570 helix: 1.58 (0.08), residues: 4240 sheet: -0.67 (0.15), residues: 1174 loop : -2.34 (0.10), residues: 3156 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP L 106 HIS 0.004 0.001 HIS P 238 PHE 0.035 0.002 PHE I 37 TYR 0.048 0.002 TYR j 315 ARG 0.015 0.001 ARG s 50 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17140 Ramachandran restraints generated. 8570 Oldfield, 0 Emsley, 8570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3762 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 3378 time to evaluate : 6.097 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LEU cc_start: 0.7864 (mt) cc_final: 0.7644 (mt) REVERT: A 69 ILE cc_start: 0.8791 (mt) cc_final: 0.8472 (mm) REVERT: A 71 THR cc_start: 0.8740 (t) cc_final: 0.8418 (p) REVERT: A 77 ASP cc_start: 0.8804 (p0) cc_final: 0.8392 (p0) REVERT: A 85 LYS cc_start: 0.8595 (OUTLIER) cc_final: 0.8362 (mtpm) REVERT: A 95 TRP cc_start: 0.8356 (p-90) cc_final: 0.8053 (p-90) REVERT: A 104 TYR cc_start: 0.8436 (t80) cc_final: 0.8073 (t80) REVERT: A 114 GLN cc_start: 0.8100 (mp10) cc_final: 0.7769 (mp10) REVERT: A 116 GLU cc_start: 0.8095 (tm-30) cc_final: 0.7610 (tm-30) REVERT: A 137 LYS cc_start: 0.8617 (mmpt) cc_final: 0.8340 (mmpt) REVERT: A 198 MET cc_start: 0.8191 (tmm) cc_final: 0.7599 (tmm) REVERT: A 230 GLU cc_start: 0.8345 (tm-30) cc_final: 0.7856 (tm-30) REVERT: A 259 ARG cc_start: 0.7263 (ttp80) cc_final: 0.6897 (ttp80) REVERT: A 283 PHE cc_start: 0.7530 (m-10) cc_final: 0.7171 (m-80) REVERT: A 314 MET cc_start: 0.7711 (ttt) cc_final: 0.7371 (ttt) REVERT: B 132 VAL cc_start: 0.7714 (m) cc_final: 0.7399 (p) REVERT: B 133 LYS cc_start: 0.7725 (tptm) cc_final: 0.6958 (mmmm) REVERT: B 142 GLU cc_start: 0.7062 (tp30) cc_final: 0.6584 (tp30) REVERT: B 143 LEU cc_start: 0.7497 (mt) cc_final: 0.6682 (mt) REVERT: B 169 ASN cc_start: 0.8115 (t0) cc_final: 0.7657 (t0) REVERT: B 174 LEU cc_start: 0.8725 (OUTLIER) cc_final: 0.8494 (mm) REVERT: B 218 ARG cc_start: 0.7480 (ttm110) cc_final: 0.7151 (ttm110) REVERT: B 222 GLU cc_start: 0.7906 (tp30) cc_final: 0.7202 (tp30) REVERT: B 237 ASN cc_start: 0.7767 (m-40) cc_final: 0.7389 (m-40) REVERT: B 262 GLN cc_start: 0.8602 (tp40) cc_final: 0.7788 (tp40) REVERT: B 266 ARG cc_start: 0.8383 (ptp90) cc_final: 0.7766 (ptp90) REVERT: B 276 GLN cc_start: 0.7917 (tm-30) cc_final: 0.7608 (tm-30) REVERT: B 315 TYR cc_start: 0.8696 (t80) cc_final: 0.8234 (t80) REVERT: B 344 ASN cc_start: 0.8636 (t0) cc_final: 0.8405 (t0) REVERT: B 345 ASP cc_start: 0.7908 (t0) cc_final: 0.7680 (t0) REVERT: C 63 LYS cc_start: 0.8599 (mmmt) cc_final: 0.8230 (mmmt) REVERT: C 72 MET cc_start: 0.7899 (ppp) cc_final: 0.7527 (ppp) REVERT: C 82 LYS cc_start: 0.9242 (mmtt) cc_final: 0.8885 (mmtp) REVERT: C 92 TYR cc_start: 0.8715 (p90) cc_final: 0.8273 (p90) REVERT: C 114 GLN cc_start: 0.7906 (mt0) cc_final: 0.7672 (mt0) REVERT: C 116 GLU cc_start: 0.7300 (tm-30) cc_final: 0.6872 (tm-30) REVERT: C 139 ILE cc_start: 0.8931 (mm) cc_final: 0.8516 (mm) REVERT: C 214 ASN cc_start: 0.8416 (m-40) cc_final: 0.7914 (m-40) REVERT: C 221 GLU cc_start: 0.7427 (tm-30) cc_final: 0.6866 (tm-30) REVERT: C 236 ARG cc_start: 0.7936 (tpp80) cc_final: 0.7710 (tpp80) REVERT: C 237 ARG cc_start: 0.7533 (tmm-80) cc_final: 0.7117 (tmm-80) REVERT: C 243 GLN cc_start: 0.7561 (tp40) cc_final: 0.7139 (tp40) REVERT: C 247 GLU cc_start: 0.6945 (OUTLIER) cc_final: 0.6308 (pm20) REVERT: C 274 GLU cc_start: 0.7965 (tp30) cc_final: 0.7714 (tp30) REVERT: C 321 ASP cc_start: 0.8093 (p0) cc_final: 0.7708 (p0) REVERT: D 64 MET cc_start: 0.7722 (mmp) cc_final: 0.7455 (mmp) REVERT: D 90 ASP cc_start: 0.7963 (t0) cc_final: 0.7202 (t0) REVERT: D 94 LYS cc_start: 0.7087 (mtpt) cc_final: 0.6797 (mtpt) REVERT: D 99 ASP cc_start: 0.7427 (t70) cc_final: 0.7195 (t0) REVERT: D 133 ARG cc_start: 0.8077 (mmm160) cc_final: 0.7505 (tpm170) REVERT: D 204 GLU cc_start: 0.7324 (pt0) cc_final: 0.6947 (pp20) REVERT: D 207 ASP cc_start: 0.6705 (t0) cc_final: 0.5193 (t0) REVERT: D 208 VAL cc_start: 0.8970 (OUTLIER) cc_final: 0.8620 (p) REVERT: D 209 ARG cc_start: 0.7419 (mmm-85) cc_final: 0.6820 (mtp85) REVERT: D 212 GLN cc_start: 0.7203 (tm-30) cc_final: 0.6550 (tm-30) REVERT: D 293 PHE cc_start: 0.7482 (t80) cc_final: 0.6952 (t80) REVERT: D 324 ARG cc_start: 0.7389 (ptp90) cc_final: 0.6862 (ptt90) REVERT: D 326 MET cc_start: 0.8295 (tpp) cc_final: 0.7527 (mtt) REVERT: E 34 TYR cc_start: 0.7798 (t80) cc_final: 0.7356 (t80) REVERT: E 50 ARG cc_start: 0.6903 (mtt-85) cc_final: 0.6436 (mtt-85) REVERT: E 54 ARG cc_start: 0.7180 (mmt90) cc_final: 0.6661 (mmt180) REVERT: E 60 LYS cc_start: 0.8825 (mttt) cc_final: 0.8411 (mttm) REVERT: E 70 ILE cc_start: 0.8645 (pt) cc_final: 0.7690 (pt) REVERT: F 124 TRP cc_start: 0.8904 (t60) cc_final: 0.8253 (t60) REVERT: F 160 GLU cc_start: 0.7996 (tm-30) cc_final: 0.7531 (tm-30) REVERT: F 190 SER cc_start: 0.8926 (p) cc_final: 0.8701 (t) REVERT: F 201 MET cc_start: 0.8134 (tpt) cc_final: 0.7807 (tpt) REVERT: F 205 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7901 (mm) REVERT: F 209 ARG cc_start: 0.6990 (mtm180) cc_final: 0.6661 (mtm180) REVERT: F 217 GLN cc_start: 0.8044 (tm-30) cc_final: 0.7458 (tm-30) REVERT: F 224 ILE cc_start: 0.8890 (tp) cc_final: 0.8593 (tp) REVERT: F 239 GLN cc_start: 0.8428 (mt0) cc_final: 0.7950 (mm-40) REVERT: F 248 LYS cc_start: 0.8061 (pttp) cc_final: 0.7449 (pttp) REVERT: F 263 GLN cc_start: 0.8090 (tm-30) cc_final: 0.7371 (tm-30) REVERT: F 266 ARG cc_start: 0.7791 (tpp80) cc_final: 0.7528 (mmt-90) REVERT: F 320 GLU cc_start: 0.7843 (mm-30) cc_final: 0.7635 (mm-30) REVERT: F 327 TYR cc_start: 0.7644 (t80) cc_final: 0.7426 (t80) REVERT: F 331 MET cc_start: 0.8140 (mmm) cc_final: 0.7940 (mmm) REVERT: G 133 LYS cc_start: 0.8788 (tmtt) cc_final: 0.8466 (tmtt) REVERT: G 135 VAL cc_start: 0.6832 (OUTLIER) cc_final: 0.6243 (m) REVERT: G 155 ASN cc_start: 0.8084 (m110) cc_final: 0.7545 (m110) REVERT: G 164 GLN cc_start: 0.8153 (pm20) cc_final: 0.7792 (pm20) REVERT: G 172 LYS cc_start: 0.9117 (tptt) cc_final: 0.8879 (tptt) REVERT: G 182 ASP cc_start: 0.6817 (t0) cc_final: 0.6191 (t0) REVERT: G 186 GLN cc_start: 0.8010 (mm-40) cc_final: 0.7555 (mm-40) REVERT: G 198 LYS cc_start: 0.8574 (ptpp) cc_final: 0.8354 (ptpp) REVERT: G 207 GLU cc_start: 0.7741 (tt0) cc_final: 0.7322 (tt0) REVERT: G 216 THR cc_start: 0.8433 (t) cc_final: 0.8099 (p) REVERT: G 218 ARG cc_start: 0.7479 (ptp-110) cc_final: 0.6785 (ptt-90) REVERT: G 221 GLU cc_start: 0.8264 (tp30) cc_final: 0.7790 (tp30) REVERT: G 233 LEU cc_start: 0.8613 (mt) cc_final: 0.8056 (pt) REVERT: G 274 GLU cc_start: 0.7388 (tp30) cc_final: 0.7038 (tp30) REVERT: G 276 GLN cc_start: 0.7966 (tp40) cc_final: 0.7708 (tp40) REVERT: G 291 ARG cc_start: 0.7751 (tmt170) cc_final: 0.6999 (tmm160) REVERT: G 296 GLN cc_start: 0.8275 (tt0) cc_final: 0.7908 (tt0) REVERT: G 324 GLU cc_start: 0.7392 (tm-30) cc_final: 0.6925 (tm-30) REVERT: G 333 LYS cc_start: 0.8558 (ttmm) cc_final: 0.8281 (ttmm) REVERT: H 34 TYR cc_start: 0.8527 (t80) cc_final: 0.8072 (t80) REVERT: H 38 LEU cc_start: 0.8889 (mm) cc_final: 0.8512 (mm) REVERT: H 52 ASN cc_start: 0.8224 (m110) cc_final: 0.7689 (m-40) REVERT: H 54 ARG cc_start: 0.8069 (ptt90) cc_final: 0.7533 (ppt170) REVERT: H 55 GLU cc_start: 0.7905 (pt0) cc_final: 0.7411 (pp20) REVERT: H 56 ILE cc_start: 0.8590 (mt) cc_final: 0.8360 (mp) REVERT: H 61 LYS cc_start: 0.8350 (mptt) cc_final: 0.7919 (mmtm) REVERT: H 80 ASN cc_start: 0.8774 (t0) cc_final: 0.8528 (t0) REVERT: H 81 LEU cc_start: 0.9379 (mt) cc_final: 0.9162 (tp) REVERT: H 87 LYS cc_start: 0.8555 (OUTLIER) cc_final: 0.8102 (tptm) REVERT: I 34 TYR cc_start: 0.8721 (t80) cc_final: 0.8315 (t80) REVERT: I 56 ILE cc_start: 0.8392 (mm) cc_final: 0.7997 (mm) REVERT: I 103 PHE cc_start: 0.8890 (m-10) cc_final: 0.8548 (m-10) REVERT: J 48 GLU cc_start: 0.7539 (tm-30) cc_final: 0.6429 (tp30) REVERT: J 74 ASP cc_start: 0.8995 (t0) cc_final: 0.8693 (t0) REVERT: J 80 ASN cc_start: 0.8700 (m110) cc_final: 0.8352 (m110) REVERT: K 54 ARG cc_start: 0.7472 (mtm110) cc_final: 0.7188 (mtm110) REVERT: K 87 LYS cc_start: 0.8530 (tppp) cc_final: 0.8110 (tppp) REVERT: L 50 ARG cc_start: 0.6934 (ttp80) cc_final: 0.6677 (ttp80) REVERT: L 62 ASP cc_start: 0.8898 (OUTLIER) cc_final: 0.8621 (p0) REVERT: Y 18 MET cc_start: 0.7489 (mmm) cc_final: 0.6941 (mmm) REVERT: Y 44 LYS cc_start: 0.7943 (ptpp) cc_final: 0.7710 (ptpp) REVERT: Y 69 ILE cc_start: 0.8924 (mp) cc_final: 0.8694 (mm) REVERT: Y 71 THR cc_start: 0.9083 (t) cc_final: 0.8807 (p) REVERT: Y 77 ASP cc_start: 0.8583 (OUTLIER) cc_final: 0.8220 (p0) REVERT: Y 85 LYS cc_start: 0.8594 (mttp) cc_final: 0.8249 (mtpp) REVERT: Y 104 TYR cc_start: 0.8405 (t80) cc_final: 0.8087 (t80) REVERT: Y 114 GLN cc_start: 0.8074 (mp10) cc_final: 0.7777 (mp10) REVERT: Y 116 GLU cc_start: 0.7843 (tm-30) cc_final: 0.7294 (tm-30) REVERT: Y 125 ASP cc_start: 0.7795 (m-30) cc_final: 0.7319 (m-30) REVERT: Y 198 MET cc_start: 0.7747 (tmm) cc_final: 0.7110 (tmm) REVERT: Y 218 GLU cc_start: 0.6505 (tm-30) cc_final: 0.6090 (tm-30) REVERT: Y 230 GLU cc_start: 0.8110 (tm-30) cc_final: 0.7594 (tm-30) REVERT: Y 259 ARG cc_start: 0.7053 (ttp80) cc_final: 0.6788 (ttp80) REVERT: Y 274 GLU cc_start: 0.7268 (mm-30) cc_final: 0.6501 (mm-30) REVERT: Y 314 MET cc_start: 0.7729 (ttt) cc_final: 0.7413 (ttt) REVERT: a 97 PHE cc_start: 0.7096 (m-80) cc_final: 0.6556 (m-10) REVERT: a 166 ARG cc_start: 0.7491 (tpt170) cc_final: 0.7184 (tpt170) REVERT: a 169 ASN cc_start: 0.8156 (t0) cc_final: 0.7657 (t0) REVERT: a 171 GLU cc_start: 0.8318 (pp20) cc_final: 0.8078 (pp20) REVERT: a 172 LYS cc_start: 0.8800 (mmmm) cc_final: 0.8403 (mmmm) REVERT: a 175 TYR cc_start: 0.7969 (m-10) cc_final: 0.7657 (m-10) REVERT: a 192 LEU cc_start: 0.8365 (tp) cc_final: 0.7960 (tt) REVERT: a 219 GLU cc_start: 0.7553 (tt0) cc_final: 0.6881 (tt0) REVERT: a 222 GLU cc_start: 0.8117 (tp30) cc_final: 0.7180 (tp30) REVERT: a 266 ARG cc_start: 0.8265 (ptp90) cc_final: 0.7397 (ptp90) REVERT: a 288 GLU cc_start: 0.7591 (tp30) cc_final: 0.6830 (tp30) REVERT: a 350 LEU cc_start: 0.7687 (OUTLIER) cc_final: 0.7487 (pp) REVERT: a 351 MET cc_start: 0.6369 (tpp) cc_final: 0.6040 (tpp) REVERT: c 1 MET cc_start: 0.0089 (ttt) cc_final: -0.0899 (ttt) REVERT: c 38 LEU cc_start: 0.8202 (tp) cc_final: 0.7947 (tp) REVERT: c 39 ARG cc_start: 0.8582 (mpt180) cc_final: 0.8297 (mpt180) REVERT: c 63 LYS cc_start: 0.8396 (mmmt) cc_final: 0.8011 (mmmt) REVERT: c 82 LYS cc_start: 0.9194 (mttm) cc_final: 0.8800 (mttm) REVERT: c 92 TYR cc_start: 0.8775 (p90) cc_final: 0.8274 (p90) REVERT: c 111 ASP cc_start: 0.8118 (t0) cc_final: 0.7684 (t0) REVERT: c 116 GLU cc_start: 0.7608 (tm-30) cc_final: 0.7372 (tm-30) REVERT: c 139 ILE cc_start: 0.8981 (mm) cc_final: 0.8698 (mm) REVERT: c 230 GLU cc_start: 0.8194 (tm-30) cc_final: 0.7989 (tm-30) REVERT: c 231 ARG cc_start: 0.8272 (ptm160) cc_final: 0.7792 (mtp85) REVERT: c 237 ARG cc_start: 0.7452 (ttp80) cc_final: 0.7011 (ttp80) REVERT: c 241 GLN cc_start: 0.7125 (OUTLIER) cc_final: 0.6479 (pm20) REVERT: c 247 GLU cc_start: 0.6604 (OUTLIER) cc_final: 0.6318 (pm20) REVERT: c 255 TYR cc_start: 0.8883 (t80) cc_final: 0.8659 (t80) REVERT: c 274 GLU cc_start: 0.7769 (tp30) cc_final: 0.7446 (tp30) REVERT: c 294 TYR cc_start: 0.8477 (t80) cc_final: 0.8231 (t80) REVERT: e 118 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8833 (pp) REVERT: e 120 LYS cc_start: 0.8831 (pptt) cc_final: 0.8396 (pptt) REVERT: e 122 LYS cc_start: 0.9030 (tptp) cc_final: 0.8706 (tptp) REVERT: e 123 PHE cc_start: 0.8404 (t80) cc_final: 0.7712 (t80) REVERT: e 127 LEU cc_start: 0.8086 (tp) cc_final: 0.7772 (mp) REVERT: e 133 ARG cc_start: 0.7907 (mmm160) cc_final: 0.7376 (tpm170) REVERT: e 153 ASP cc_start: 0.8378 (t0) cc_final: 0.8036 (t0) REVERT: e 212 GLN cc_start: 0.7334 (tm-30) cc_final: 0.6756 (tm-30) REVERT: e 221 GLU cc_start: 0.7127 (tp30) cc_final: 0.6868 (mp0) REVERT: e 226 ARG cc_start: 0.7955 (tmm-80) cc_final: 0.7671 (ttp80) REVERT: e 247 GLU cc_start: 0.7550 (tp30) cc_final: 0.7314 (tp30) REVERT: e 287 PHE cc_start: 0.7962 (m-10) cc_final: 0.7636 (m-10) REVERT: e 324 ARG cc_start: 0.7318 (ptt-90) cc_final: 0.6969 (ptt-90) REVERT: e 327 LYS cc_start: 0.8314 (mmtt) cc_final: 0.7877 (tppt) REVERT: g 43 ASN cc_start: 0.8257 (t0) cc_final: 0.7969 (t0) REVERT: g 55 GLU cc_start: 0.6946 (pp20) cc_final: 0.5858 (pp20) REVERT: g 57 ASN cc_start: 0.7980 (m-40) cc_final: 0.7272 (m-40) REVERT: g 60 LYS cc_start: 0.9020 (mtmt) cc_final: 0.8454 (mtmm) REVERT: g 76 LYS cc_start: 0.8753 (mmtm) cc_final: 0.8202 (pttt) REVERT: g 85 ASN cc_start: 0.8713 (m110) cc_final: 0.8475 (t0) REVERT: i 98 TYR cc_start: 0.8275 (p90) cc_final: 0.8012 (p90) REVERT: i 104 GLU cc_start: 0.8470 (mm-30) cc_final: 0.7530 (mm-30) REVERT: i 105 ARG cc_start: 0.7006 (mmm160) cc_final: 0.6743 (mmm160) REVERT: i 129 ILE cc_start: 0.8340 (OUTLIER) cc_final: 0.7995 (mp) REVERT: i 140 VAL cc_start: 0.8642 (m) cc_final: 0.8437 (p) REVERT: i 167 VAL cc_start: 0.7642 (p) cc_final: 0.7240 (m) REVERT: i 185 ARG cc_start: 0.7898 (ttm110) cc_final: 0.7551 (ttp80) REVERT: i 207 GLU cc_start: 0.6761 (mm-30) cc_final: 0.6398 (mm-30) REVERT: i 224 ILE cc_start: 0.9076 (tp) cc_final: 0.8782 (tp) REVERT: i 239 GLN cc_start: 0.8511 (mt0) cc_final: 0.8296 (mm-40) REVERT: i 293 TYR cc_start: 0.8282 (t80) cc_final: 0.7628 (t80) REVERT: i 300 GLU cc_start: 0.7644 (tp30) cc_final: 0.7383 (tp30) REVERT: i 312 LEU cc_start: 0.8061 (tt) cc_final: 0.7728 (tt) REVERT: i 313 PRO cc_start: 0.7756 (Cg_exo) cc_final: 0.7453 (Cg_endo) REVERT: i 327 TYR cc_start: 0.7898 (t80) cc_final: 0.7294 (t80) REVERT: i 331 MET cc_start: 0.8197 (tpt) cc_final: 0.7965 (mmm) REVERT: i 351 MET cc_start: 0.6869 (ttp) cc_final: 0.6471 (mtp) REVERT: k 117 LEU cc_start: 0.8068 (mm) cc_final: 0.7835 (mt) REVERT: k 118 VAL cc_start: 0.8716 (OUTLIER) cc_final: 0.8501 (p) REVERT: k 154 GLU cc_start: 0.7635 (OUTLIER) cc_final: 0.7164 (tm-30) REVERT: k 172 LYS cc_start: 0.8758 (tptm) cc_final: 0.8424 (tptp) REVERT: k 182 ASP cc_start: 0.7058 (t0) cc_final: 0.5953 (t0) REVERT: k 186 GLN cc_start: 0.8110 (mm-40) cc_final: 0.7752 (mm-40) REVERT: k 207 GLU cc_start: 0.7945 (tt0) cc_final: 0.7508 (tt0) REVERT: k 216 THR cc_start: 0.8175 (t) cc_final: 0.7722 (p) REVERT: k 217 GLN cc_start: 0.8432 (tt0) cc_final: 0.8123 (tp40) REVERT: k 219 GLU cc_start: 0.8189 (tt0) cc_final: 0.7458 (tt0) REVERT: k 221 GLU cc_start: 0.8361 (tp30) cc_final: 0.8106 (tp30) REVERT: k 276 GLN cc_start: 0.7936 (tp40) cc_final: 0.7651 (tp40) REVERT: k 296 GLN cc_start: 0.7891 (tp40) cc_final: 0.7285 (tp40) REVERT: k 324 GLU cc_start: 0.7388 (tm-30) cc_final: 0.6986 (tm-30) REVERT: m 34 TYR cc_start: 0.8574 (t80) cc_final: 0.8037 (t80) REVERT: m 38 LEU cc_start: 0.8876 (OUTLIER) cc_final: 0.8504 (mm) REVERT: m 52 ASN cc_start: 0.7467 (m-40) cc_final: 0.6542 (m-40) REVERT: m 55 GLU cc_start: 0.7615 (pp20) cc_final: 0.6767 (pp20) REVERT: m 61 LYS cc_start: 0.8674 (ttmm) cc_final: 0.8280 (ttmm) REVERT: m 87 LYS cc_start: 0.8402 (tttm) cc_final: 0.8056 (tptm) REVERT: o 42 ASN cc_start: 0.7415 (p0) cc_final: 0.7081 (p0) REVERT: o 43 ASN cc_start: 0.8060 (t0) cc_final: 0.7256 (t0) REVERT: o 47 ARG cc_start: 0.5696 (mtm110) cc_final: 0.5450 (mtm180) REVERT: o 50 ARG cc_start: 0.7526 (OUTLIER) cc_final: 0.6986 (mmm160) REVERT: o 64 ASN cc_start: 0.7561 (m110) cc_final: 0.7019 (m110) REVERT: q 39 GLN cc_start: 0.9321 (mm-40) cc_final: 0.8832 (mm-40) REVERT: q 78 LEU cc_start: 0.8218 (tp) cc_final: 0.7989 (tp) REVERT: q 80 ASN cc_start: 0.8604 (m110) cc_final: 0.8293 (m110) REVERT: s 60 LYS cc_start: 0.8444 (ptpp) cc_final: 0.8186 (ptpp) REVERT: s 91 GLU cc_start: 0.7457 (pm20) cc_final: 0.6582 (pm20) REVERT: u 50 ARG cc_start: 0.7517 (tpt90) cc_final: 0.7013 (tpt90) REVERT: u 56 ILE cc_start: 0.8117 (OUTLIER) cc_final: 0.7643 (tp) REVERT: u 65 ARG cc_start: 0.8243 (ptp90) cc_final: 0.7884 (ptp90) REVERT: Z 1 MET cc_start: 0.4003 (ppp) cc_final: 0.3730 (ppp) REVERT: Z 36 LYS cc_start: 0.7734 (ptmt) cc_final: 0.7148 (pttp) REVERT: Z 69 ILE cc_start: 0.8845 (mp) cc_final: 0.8436 (mm) REVERT: Z 71 THR cc_start: 0.8988 (t) cc_final: 0.8551 (p) REVERT: Z 77 ASP cc_start: 0.8687 (p0) cc_final: 0.8395 (p0) REVERT: Z 78 ARG cc_start: 0.8309 (ttm-80) cc_final: 0.7832 (mtp85) REVERT: Z 96 ARG cc_start: 0.6936 (tpp80) cc_final: 0.6279 (ttm170) REVERT: Z 116 GLU cc_start: 0.7903 (tm-30) cc_final: 0.7467 (tm-30) REVERT: Z 120 LYS cc_start: 0.9108 (ttmm) cc_final: 0.8814 (ttmm) REVERT: Z 133 ARG cc_start: 0.7721 (mtm110) cc_final: 0.7396 (mtm-85) REVERT: Z 137 LYS cc_start: 0.8740 (mmpt) cc_final: 0.8432 (mmpt) REVERT: Z 142 ASP cc_start: 0.7703 (p0) cc_final: 0.7204 (p0) REVERT: Z 146 ARG cc_start: 0.7127 (OUTLIER) cc_final: 0.6890 (ptp-110) REVERT: Z 198 MET cc_start: 0.7806 (tmm) cc_final: 0.7077 (tmm) REVERT: Z 203 ILE cc_start: 0.7726 (mm) cc_final: 0.7104 (mm) REVERT: Z 218 GLU cc_start: 0.6346 (tm-30) cc_final: 0.6121 (tm-30) REVERT: Z 237 ARG cc_start: 0.7897 (tmm-80) cc_final: 0.7588 (ttt90) REVERT: Z 243 GLN cc_start: 0.7192 (tp-100) cc_final: 0.6762 (tp-100) REVERT: Z 259 ARG cc_start: 0.7169 (tmm160) cc_final: 0.6835 (ttp80) REVERT: Z 314 MET cc_start: 0.7773 (ttt) cc_final: 0.7355 (ttt) REVERT: b 113 LYS cc_start: 0.5568 (mptt) cc_final: 0.5260 (mmtt) REVERT: b 125 LYS cc_start: 0.6282 (mmmm) cc_final: 0.5996 (mmmm) REVERT: b 133 LYS cc_start: 0.7581 (tptm) cc_final: 0.7149 (mmmm) REVERT: b 169 ASN cc_start: 0.8356 (t0) cc_final: 0.7768 (t0) REVERT: b 171 GLU cc_start: 0.8121 (pp20) cc_final: 0.7844 (pp20) REVERT: b 178 THR cc_start: 0.7341 (OUTLIER) cc_final: 0.6980 (m) REVERT: b 196 ILE cc_start: 0.8607 (tp) cc_final: 0.8293 (tt) REVERT: b 207 GLU cc_start: 0.7817 (mt-10) cc_final: 0.7571 (mt-10) REVERT: b 219 GLU cc_start: 0.7535 (tt0) cc_final: 0.7018 (tt0) REVERT: b 222 GLU cc_start: 0.7934 (tp30) cc_final: 0.7182 (tp30) REVERT: b 266 ARG cc_start: 0.8421 (ptp90) cc_final: 0.7801 (ptp90) REVERT: b 288 GLU cc_start: 0.7781 (tp30) cc_final: 0.6885 (tp30) REVERT: b 291 ARG cc_start: 0.8016 (tpp80) cc_final: 0.7751 (tpp80) REVERT: b 294 LYS cc_start: 0.8787 (tmtt) cc_final: 0.8497 (ttpp) REVERT: d 18 MET cc_start: 0.7928 (mmm) cc_final: 0.7685 (mmm) REVERT: d 25 GLU cc_start: 0.7047 (OUTLIER) cc_final: 0.6402 (pp20) REVERT: d 49 GLU cc_start: 0.7080 (tp30) cc_final: 0.6586 (tm-30) REVERT: d 52 LEU cc_start: 0.7889 (tp) cc_final: 0.7623 (tp) REVERT: d 72 MET cc_start: 0.7748 (ppp) cc_final: 0.7383 (ppp) REVERT: d 78 ARG cc_start: 0.8396 (ttm-80) cc_final: 0.8005 (mtp85) REVERT: d 87 LEU cc_start: 0.8831 (mt) cc_final: 0.8566 (mt) REVERT: d 102 ARG cc_start: 0.8096 (mtp180) cc_final: 0.7776 (ttp-110) REVERT: d 111 ASP cc_start: 0.7961 (t0) cc_final: 0.7527 (t0) REVERT: d 116 GLU cc_start: 0.7346 (tm-30) cc_final: 0.6919 (tm-30) REVERT: d 126 ARG cc_start: 0.8576 (tpp80) cc_final: 0.8260 (tpp80) REVERT: d 135 ASP cc_start: 0.7477 (t70) cc_final: 0.6677 (t70) REVERT: d 139 ILE cc_start: 0.8907 (mm) cc_final: 0.8456 (mm) REVERT: d 149 LEU cc_start: 0.7938 (mt) cc_final: 0.7723 (mt) REVERT: d 150 GLU cc_start: 0.8390 (OUTLIER) cc_final: 0.8137 (tp30) REVERT: d 256 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7747 (mm-30) REVERT: d 274 GLU cc_start: 0.7822 (tp30) cc_final: 0.7561 (tp30) REVERT: f 27 GLU cc_start: 0.6773 (mp0) cc_final: 0.6468 (mp0) REVERT: f 65 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7794 (tt) REVERT: f 90 ASP cc_start: 0.8245 (t0) cc_final: 0.7604 (t0) REVERT: f 116 GLU cc_start: 0.7110 (OUTLIER) cc_final: 0.6278 (pm20) REVERT: f 120 LYS cc_start: 0.8634 (ptpt) cc_final: 0.8270 (ptpt) REVERT: f 122 LYS cc_start: 0.8871 (tptp) cc_final: 0.8494 (tptp) REVERT: f 152 ARG cc_start: 0.8334 (ttt90) cc_final: 0.7618 (ttt180) REVERT: f 206 VAL cc_start: 0.6619 (t) cc_final: 0.6280 (p) REVERT: f 212 GLN cc_start: 0.7340 (tm-30) cc_final: 0.6553 (tm-30) REVERT: f 213 ILE cc_start: 0.8426 (mp) cc_final: 0.8137 (mp) REVERT: f 221 GLU cc_start: 0.6856 (tp30) cc_final: 0.6596 (tp30) REVERT: f 232 GLU cc_start: 0.7803 (tp30) cc_final: 0.7353 (tp30) REVERT: f 250 ARG cc_start: 0.8137 (tpp80) cc_final: 0.7810 (mmt90) REVERT: f 281 LYS cc_start: 0.8237 (ttpp) cc_final: 0.8021 (ttpp) REVERT: f 287 PHE cc_start: 0.8100 (m-10) cc_final: 0.7600 (m-10) REVERT: f 304 GLU cc_start: 0.7163 (tm-30) cc_final: 0.6894 (tm-30) REVERT: h 34 TYR cc_start: 0.7914 (t80) cc_final: 0.7501 (t80) REVERT: h 40 GLU cc_start: 0.8320 (tt0) cc_final: 0.8027 (tt0) REVERT: h 44 ASP cc_start: 0.7479 (t0) cc_final: 0.7249 (t0) REVERT: h 56 ILE cc_start: 0.8735 (mm) cc_final: 0.8491 (mm) REVERT: h 60 LYS cc_start: 0.8680 (mttp) cc_final: 0.8129 (mttm) REVERT: j 104 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7716 (mm-30) REVERT: j 128 PHE cc_start: 0.8505 (m-10) cc_final: 0.8257 (m-10) REVERT: j 203 ARG cc_start: 0.7609 (mtp85) cc_final: 0.7036 (mtp85) REVERT: j 217 GLN cc_start: 0.8302 (tm-30) cc_final: 0.7582 (tm-30) REVERT: j 263 GLN cc_start: 0.8360 (tm-30) cc_final: 0.7832 (tm-30) REVERT: j 324 GLU cc_start: 0.7741 (tt0) cc_final: 0.7309 (tt0) REVERT: j 327 TYR cc_start: 0.8112 (t80) cc_final: 0.7725 (t80) REVERT: l 151 THR cc_start: 0.8341 (p) cc_final: 0.8124 (p) REVERT: l 155 ASN cc_start: 0.8206 (m110) cc_final: 0.7697 (m110) REVERT: l 160 GLU cc_start: 0.7554 (pm20) cc_final: 0.7275 (pm20) REVERT: l 166 ARG cc_start: 0.7841 (ttt90) cc_final: 0.7024 (ttt90) REVERT: l 172 LYS cc_start: 0.8863 (tptt) cc_final: 0.8587 (tptp) REVERT: l 203 ARG cc_start: 0.7197 (ttt90) cc_final: 0.6927 (tmt-80) REVERT: l 207 GLU cc_start: 0.7443 (tt0) cc_final: 0.6916 (tt0) REVERT: l 216 THR cc_start: 0.8222 (t) cc_final: 0.7768 (p) REVERT: l 217 GLN cc_start: 0.8409 (tt0) cc_final: 0.7700 (tm-30) REVERT: l 218 ARG cc_start: 0.7490 (mtm110) cc_final: 0.7207 (ptp-110) REVERT: l 221 GLU cc_start: 0.8253 (tp30) cc_final: 0.8040 (tp30) REVERT: l 289 GLU cc_start: 0.7594 (pt0) cc_final: 0.7185 (pt0) REVERT: l 304 GLU cc_start: 0.7449 (tp30) cc_final: 0.7091 (tp30) REVERT: l 324 GLU cc_start: 0.7549 (tm-30) cc_final: 0.7273 (tm-30) REVERT: l 333 LYS cc_start: 0.8527 (ttmm) cc_final: 0.8165 (ttmm) REVERT: n 40 GLU cc_start: 0.7636 (tt0) cc_final: 0.7313 (tt0) REVERT: n 48 GLU cc_start: 0.7184 (tt0) cc_final: 0.6967 (tt0) REVERT: n 52 ASN cc_start: 0.7698 (m-40) cc_final: 0.6733 (m-40) REVERT: n 55 GLU cc_start: 0.7365 (pp20) cc_final: 0.6625 (pp20) REVERT: n 60 LYS cc_start: 0.8523 (mtpp) cc_final: 0.8211 (mtpp) REVERT: n 84 LYS cc_start: 0.8839 (tppp) cc_final: 0.8570 (mmmm) REVERT: n 87 LYS cc_start: 0.8420 (OUTLIER) cc_final: 0.7975 (tptp) REVERT: p 40 GLU cc_start: 0.7997 (pt0) cc_final: 0.7656 (pt0) REVERT: p 41 VAL cc_start: 0.8853 (t) cc_final: 0.8556 (m) REVERT: p 42 ASN cc_start: 0.8026 (p0) cc_final: 0.7573 (p0) REVERT: p 62 ASP cc_start: 0.8338 (p0) cc_final: 0.7412 (p0) REVERT: p 64 ASN cc_start: 0.7425 (m-40) cc_final: 0.6311 (m-40) REVERT: p 84 LYS cc_start: 0.8548 (tppp) cc_final: 0.8236 (tppp) REVERT: r 37 PHE cc_start: 0.8639 (t80) cc_final: 0.8159 (t80) REVERT: r 54 ARG cc_start: 0.6711 (ptm160) cc_final: 0.5604 (ptm160) REVERT: r 80 ASN cc_start: 0.8789 (m110) cc_final: 0.8386 (m110) REVERT: t 39 GLN cc_start: 0.8745 (tp-100) cc_final: 0.7723 (tp-100) REVERT: t 42 ASN cc_start: 0.7781 (m110) cc_final: 0.7401 (m110) REVERT: t 43 ASN cc_start: 0.8173 (m-40) cc_final: 0.7211 (m110) REVERT: t 87 LYS cc_start: 0.8279 (tppp) cc_final: 0.8033 (tppp) REVERT: v 91 GLU cc_start: 0.8076 (tm-30) cc_final: 0.7817 (pp20) REVERT: M 18 MET cc_start: 0.7383 (mmt) cc_final: 0.6800 (mmm) REVERT: M 69 ILE cc_start: 0.8698 (mp) cc_final: 0.8161 (mm) REVERT: M 71 THR cc_start: 0.8725 (t) cc_final: 0.8312 (p) REVERT: M 77 ASP cc_start: 0.8884 (p0) cc_final: 0.8364 (p0) REVERT: M 90 ASP cc_start: 0.8453 (t0) cc_final: 0.7768 (m-30) REVERT: M 96 ARG cc_start: 0.7019 (tpp80) cc_final: 0.6011 (tpp80) REVERT: M 116 GLU cc_start: 0.7784 (tm-30) cc_final: 0.7465 (tm-30) REVERT: M 126 ARG cc_start: 0.8112 (mmt90) cc_final: 0.7893 (mmt-90) REVERT: M 134 LEU cc_start: 0.8287 (pp) cc_final: 0.7801 (pp) REVERT: M 139 ILE cc_start: 0.8902 (OUTLIER) cc_final: 0.8564 (tp) REVERT: M 198 MET cc_start: 0.7911 (tmm) cc_final: 0.7235 (tmm) REVERT: M 211 LYS cc_start: 0.8702 (ttpt) cc_final: 0.8252 (ttpt) REVERT: M 218 GLU cc_start: 0.6680 (tm-30) cc_final: 0.6378 (tm-30) REVERT: M 230 GLU cc_start: 0.8300 (tm-30) cc_final: 0.7958 (tm-30) REVERT: M 231 ARG cc_start: 0.7466 (mtm180) cc_final: 0.7019 (mtm180) REVERT: M 271 MET cc_start: 0.8174 (ptt) cc_final: 0.7822 (ptm) REVERT: M 274 GLU cc_start: 0.7578 (tm-30) cc_final: 0.7306 (tm-30) REVERT: M 313 VAL cc_start: 0.8247 (t) cc_final: 0.7943 (p) REVERT: M 314 MET cc_start: 0.7484 (ttt) cc_final: 0.7236 (ttt) REVERT: N 142 GLU cc_start: 0.6306 (tp30) cc_final: 0.5975 (tp30) REVERT: N 166 ARG cc_start: 0.7999 (tpt170) cc_final: 0.7758 (tpt170) REVERT: N 181 ASP cc_start: 0.8087 (p0) cc_final: 0.7435 (p0) REVERT: N 182 ASP cc_start: 0.7678 (m-30) cc_final: 0.7133 (m-30) REVERT: N 186 GLN cc_start: 0.8339 (OUTLIER) cc_final: 0.7690 (mm-40) REVERT: N 217 GLN cc_start: 0.7874 (mm110) cc_final: 0.7353 (mm-40) REVERT: N 222 GLU cc_start: 0.7940 (tp30) cc_final: 0.7129 (tp30) REVERT: N 262 GLN cc_start: 0.8540 (tp-100) cc_final: 0.8074 (tp40) REVERT: N 266 ARG cc_start: 0.8294 (ptp90) cc_final: 0.7640 (ptp90) REVERT: N 269 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7479 (mm-30) REVERT: N 272 THR cc_start: 0.8100 (m) cc_final: 0.7823 (p) REVERT: N 288 GLU cc_start: 0.7672 (tp30) cc_final: 0.6924 (tp30) REVERT: N 291 ARG cc_start: 0.7686 (ttp-170) cc_final: 0.7290 (ttp80) REVERT: N 308 PHE cc_start: 0.8658 (t80) cc_final: 0.8447 (t80) REVERT: N 320 GLU cc_start: 0.8420 (tp30) cc_final: 0.8215 (tp30) REVERT: N 324 GLU cc_start: 0.6937 (tm-30) cc_final: 0.6596 (tm-30) REVERT: N 345 ASP cc_start: 0.7163 (t0) cc_final: 0.6460 (t0) REVERT: O 39 ARG cc_start: 0.8538 (mpt180) cc_final: 0.8096 (mtm-85) REVERT: O 40 ASP cc_start: 0.8176 (p0) cc_final: 0.5449 (t0) REVERT: O 41 ASP cc_start: 0.7221 (m-30) cc_final: 0.6703 (m-30) REVERT: O 72 MET cc_start: 0.7811 (ppp) cc_final: 0.7501 (ppp) REVERT: O 92 TYR cc_start: 0.8902 (p90) cc_final: 0.8382 (p90) REVERT: O 94 LYS cc_start: 0.8070 (mmmm) cc_final: 0.7811 (mmmm) REVERT: O 102 ARG cc_start: 0.8383 (mtp-110) cc_final: 0.7868 (mtp-110) REVERT: O 116 GLU cc_start: 0.7444 (tm-30) cc_final: 0.6886 (tm-30) REVERT: O 134 LEU cc_start: 0.8426 (tp) cc_final: 0.8176 (tp) REVERT: O 138 ASP cc_start: 0.7963 (m-30) cc_final: 0.7651 (m-30) REVERT: O 201 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7852 (tt) REVERT: O 214 ASN cc_start: 0.8523 (m-40) cc_final: 0.7922 (m-40) REVERT: O 221 GLU cc_start: 0.7174 (tm-30) cc_final: 0.6490 (tm-30) REVERT: O 232 GLU cc_start: 0.8085 (tp30) cc_final: 0.7692 (mp0) REVERT: O 237 ARG cc_start: 0.7758 (tmm-80) cc_final: 0.6906 (tmm-80) REVERT: O 241 GLN cc_start: 0.7408 (OUTLIER) cc_final: 0.6984 (mp10) REVERT: O 247 GLU cc_start: 0.6465 (pm20) cc_final: 0.5748 (pm20) REVERT: O 256 GLU cc_start: 0.8101 (mm-30) cc_final: 0.7047 (mm-30) REVERT: O 259 ARG cc_start: 0.7317 (ttp80) cc_final: 0.6461 (ttp80) REVERT: O 274 GLU cc_start: 0.7863 (tp30) cc_final: 0.7500 (tp30) REVERT: P 90 ASP cc_start: 0.8071 (t0) cc_final: 0.7636 (t0) REVERT: P 99 ASP cc_start: 0.7488 (t0) cc_final: 0.7064 (t0) REVERT: P 121 ARG cc_start: 0.7819 (mmp80) cc_final: 0.7090 (mmp80) REVERT: P 122 LYS cc_start: 0.9172 (tptp) cc_final: 0.8804 (tptp) REVERT: P 125 ASP cc_start: 0.8428 (m-30) cc_final: 0.7882 (m-30) REVERT: P 153 ASP cc_start: 0.8318 (t0) cc_final: 0.7862 (t0) REVERT: P 208 VAL cc_start: 0.8731 (OUTLIER) cc_final: 0.8470 (p) REVERT: P 212 GLN cc_start: 0.7342 (tm-30) cc_final: 0.6665 (tm-30) REVERT: P 213 ILE cc_start: 0.8421 (mp) cc_final: 0.8139 (mp) REVERT: P 312 ASP cc_start: 0.7773 (m-30) cc_final: 0.7568 (m-30) REVERT: P 321 ASP cc_start: 0.7707 (m-30) cc_final: 0.7472 (t0) REVERT: Q 32 VAL cc_start: 0.9370 (t) cc_final: 0.9133 (m) REVERT: Q 37 PHE cc_start: 0.9122 (t80) cc_final: 0.8913 (t80) REVERT: Q 38 LEU cc_start: 0.9139 (mm) cc_final: 0.8832 (mt) REVERT: Q 60 LYS cc_start: 0.8697 (mttp) cc_final: 0.8227 (mttm) REVERT: Q 85 ASN cc_start: 0.8776 (t0) cc_final: 0.8282 (t0) REVERT: R 123 ASN cc_start: 0.8228 (t0) cc_final: 0.7995 (m-40) REVERT: R 133 LYS cc_start: 0.8371 (tppt) cc_final: 0.7797 (tppt) REVERT: R 138 GLU cc_start: 0.7564 (mm-30) cc_final: 0.6964 (mp0) REVERT: R 155 ASN cc_start: 0.8483 (m-40) cc_final: 0.8142 (t0) REVERT: R 160 GLU cc_start: 0.8034 (tm-30) cc_final: 0.7432 (tm-30) REVERT: R 217 GLN cc_start: 0.8260 (tm-30) cc_final: 0.7556 (tm-30) REVERT: R 219 GLU cc_start: 0.8030 (tm-30) cc_final: 0.7755 (tp30) REVERT: R 222 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.8183 (tm-30) REVERT: R 224 ILE cc_start: 0.8988 (tp) cc_final: 0.8685 (tp) REVERT: R 245 GLU cc_start: 0.8296 (mp0) cc_final: 0.7380 (mm-30) REVERT: R 263 GLN cc_start: 0.8092 (tm-30) cc_final: 0.7719 (tm-30) REVERT: R 266 ARG cc_start: 0.7622 (mpt-90) cc_final: 0.7230 (tpp80) REVERT: R 289 GLU cc_start: 0.8045 (tp30) cc_final: 0.7634 (tp30) REVERT: R 293 TYR cc_start: 0.8616 (t80) cc_final: 0.8397 (t80) REVERT: R 304 GLU cc_start: 0.7600 (tp30) cc_final: 0.7214 (tp30) REVERT: R 312 LEU cc_start: 0.7987 (tt) cc_final: 0.7698 (tt) REVERT: R 313 PRO cc_start: 0.8119 (Cg_exo) cc_final: 0.7914 (Cg_endo) REVERT: R 315 TYR cc_start: 0.7622 (t80) cc_final: 0.7312 (t80) REVERT: R 327 TYR cc_start: 0.7825 (t80) cc_final: 0.7596 (t80) REVERT: R 331 MET cc_start: 0.8077 (mmm) cc_final: 0.7830 (mmm) REVERT: R 332 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7625 (tm-30) REVERT: R 349 ASN cc_start: 0.7482 (p0) cc_final: 0.7123 (p0) REVERT: S 133 LYS cc_start: 0.8349 (tmmt) cc_final: 0.7856 (tmmt) REVERT: S 136 ASN cc_start: 0.8377 (m-40) cc_final: 0.7990 (m-40) REVERT: S 151 THR cc_start: 0.8038 (p) cc_final: 0.7826 (p) REVERT: S 155 ASN cc_start: 0.7742 (m110) cc_final: 0.7511 (m110) REVERT: S 172 LYS cc_start: 0.8845 (tptm) cc_final: 0.8608 (tptm) REVERT: S 207 GLU cc_start: 0.7709 (tt0) cc_final: 0.7437 (tt0) REVERT: S 216 THR cc_start: 0.8403 (t) cc_final: 0.8067 (p) REVERT: S 217 GLN cc_start: 0.8470 (tt0) cc_final: 0.8182 (tp40) REVERT: S 221 GLU cc_start: 0.8493 (tp30) cc_final: 0.8281 (tp30) REVERT: S 276 GLN cc_start: 0.7964 (tp40) cc_final: 0.7682 (tp40) REVERT: S 296 GLN cc_start: 0.7911 (tp40) cc_final: 0.7265 (tp40) REVERT: S 324 GLU cc_start: 0.7622 (tm-30) cc_final: 0.7266 (tm-30) REVERT: S 344 ASN cc_start: 0.7796 (t0) cc_final: 0.7479 (t0) REVERT: S 351 MET cc_start: 0.6619 (mpt) cc_final: 0.5924 (mpm) REVERT: T 40 GLU cc_start: 0.7703 (tp30) cc_final: 0.7382 (tp30) REVERT: T 45 GLN cc_start: 0.8038 (mt0) cc_final: 0.7634 (mt0) REVERT: T 55 GLU cc_start: 0.7596 (pp20) cc_final: 0.7035 (pp20) REVERT: T 84 LYS cc_start: 0.8664 (mmmt) cc_final: 0.8342 (mmmm) REVERT: T 86 VAL cc_start: 0.8539 (t) cc_final: 0.8185 (p) REVERT: T 89 VAL cc_start: 0.8532 (t) cc_final: 0.8105 (m) REVERT: T 109 MET cc_start: 0.7218 (ptm) cc_final: 0.6936 (ptm) REVERT: U 43 ASN cc_start: 0.8264 (t0) cc_final: 0.7726 (t0) REVERT: U 52 ASN cc_start: 0.7948 (p0) cc_final: 0.7452 (p0) REVERT: U 82 LEU cc_start: 0.8527 (mt) cc_final: 0.8326 (mt) REVERT: U 84 LYS cc_start: 0.8612 (tppp) cc_final: 0.8287 (tppp) REVERT: U 86 VAL cc_start: 0.8798 (t) cc_final: 0.8580 (m) REVERT: U 94 GLU cc_start: 0.5377 (OUTLIER) cc_final: 0.4435 (pp20) REVERT: V 50 ARG cc_start: 0.7346 (OUTLIER) cc_final: 0.5691 (tmm160) REVERT: V 52 ASN cc_start: 0.8311 (t0) cc_final: 0.7731 (t0) REVERT: V 103 PHE cc_start: 0.8481 (t80) cc_final: 0.8160 (t80) REVERT: W 39 GLN cc_start: 0.8605 (mp10) cc_final: 0.8383 (tp-100) REVERT: W 55 GLU cc_start: 0.8210 (tm-30) cc_final: 0.7866 (tm-30) REVERT: W 60 LYS cc_start: 0.8953 (ptpt) cc_final: 0.8434 (ptpp) REVERT: W 64 ASN cc_start: 0.8779 (p0) cc_final: 0.7971 (p0) REVERT: W 65 ARG cc_start: 0.7902 (mtm-85) cc_final: 0.7474 (mtm-85) REVERT: W 87 LYS cc_start: 0.8430 (tppp) cc_final: 0.8048 (tppp) REVERT: X 62 ASP cc_start: 0.8825 (OUTLIER) cc_final: 0.8595 (p0) outliers start: 384 outliers final: 321 residues processed: 3519 average time/residue: 0.7001 time to fit residues: 4006.2827 Evaluate side-chains 3721 residues out of total 7552 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 3364 time to evaluate : 6.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 LYS Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 219 VAL Chi-restraints excluded: chain A residue 232 GLU Chi-restraints excluded: chain A residue 270 ILE Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 328 THR Chi-restraints excluded: chain B residue 92 TRP Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 174 LEU Chi-restraints excluded: chain B residue 200 THR Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 314 GLU Chi-restraints excluded: chain B residue 333 LYS Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain C residue 24 LYS Chi-restraints excluded: chain C residue 25 GLU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 112 ILE Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 130 GLU Chi-restraints excluded: chain C residue 210 ILE Chi-restraints excluded: chain C residue 241 GLN Chi-restraints excluded: chain C residue 244 GLU Chi-restraints excluded: chain C residue 247 GLU Chi-restraints excluded: chain C residue 257 VAL Chi-restraints excluded: chain C residue 270 ILE Chi-restraints excluded: chain C residue 288 SER Chi-restraints excluded: chain D residue 43 ASN Chi-restraints excluded: chain D residue 54 PHE Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 65 LEU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain D residue 107 THR Chi-restraints excluded: chain D residue 116 GLU Chi-restraints excluded: chain D residue 118 LEU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 155 LEU Chi-restraints excluded: chain D residue 208 VAL Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 ASN Chi-restraints excluded: chain D residue 223 ILE Chi-restraints excluded: chain D residue 238 HIS Chi-restraints excluded: chain D residue 313 VAL Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain E residue 56 ILE Chi-restraints excluded: chain E residue 57 ASN Chi-restraints excluded: chain E residue 67 THR Chi-restraints excluded: chain E residue 79 ASP Chi-restraints excluded: chain E residue 86 VAL Chi-restraints excluded: chain F residue 151 THR Chi-restraints excluded: chain F residue 181 ASP Chi-restraints excluded: chain F residue 205 LEU Chi-restraints excluded: chain F residue 210 THR Chi-restraints excluded: chain F residue 228 ASP Chi-restraints excluded: chain F residue 296 GLN Chi-restraints excluded: chain F residue 305 VAL Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 343 VAL Chi-restraints excluded: chain F residue 346 LYS Chi-restraints excluded: chain F residue 349 ASN Chi-restraints excluded: chain G residue 125 LYS Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 148 VAL Chi-restraints excluded: chain G residue 161 MET Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 167 VAL Chi-restraints excluded: chain G residue 205 LEU Chi-restraints excluded: chain G residue 231 ILE Chi-restraints excluded: chain G residue 289 GLU Chi-restraints excluded: chain G residue 346 LYS Chi-restraints excluded: chain G residue 351 MET Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 42 ASN Chi-restraints excluded: chain H residue 57 ASN Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 87 LYS Chi-restraints excluded: chain I residue 38 LEU Chi-restraints excluded: chain I residue 50 ARG Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 62 ASP Chi-restraints excluded: chain L residue 102 ILE Chi-restraints excluded: chain L residue 103 PHE Chi-restraints excluded: chain Y residue 77 ASP Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 91 SER Chi-restraints excluded: chain Y residue 232 GLU Chi-restraints excluded: chain Y residue 308 SER Chi-restraints excluded: chain a residue 92 TRP Chi-restraints excluded: chain a residue 129 ILE Chi-restraints excluded: chain a residue 148 VAL Chi-restraints excluded: chain a residue 153 ASP Chi-restraints excluded: chain a residue 155 ASN Chi-restraints excluded: chain a residue 183 SER Chi-restraints excluded: chain a residue 190 SER Chi-restraints excluded: chain a residue 200 THR Chi-restraints excluded: chain a residue 210 THR Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 340 LYS Chi-restraints excluded: chain a residue 350 LEU Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 54 PHE Chi-restraints excluded: chain c residue 71 THR Chi-restraints excluded: chain c residue 203 ILE Chi-restraints excluded: chain c residue 210 ILE Chi-restraints excluded: chain c residue 241 GLN Chi-restraints excluded: chain c residue 247 GLU Chi-restraints excluded: chain c residue 248 LYS Chi-restraints excluded: chain c residue 261 LEU Chi-restraints excluded: chain c residue 270 ILE Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 107 THR Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 118 LEU Chi-restraints excluded: chain e residue 121 ARG Chi-restraints excluded: chain e residue 136 VAL Chi-restraints excluded: chain e residue 142 ASP Chi-restraints excluded: chain e residue 155 LEU Chi-restraints excluded: chain e residue 198 MET Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 227 MET Chi-restraints excluded: chain e residue 238 HIS Chi-restraints excluded: chain e residue 258 THR Chi-restraints excluded: chain e residue 313 VAL Chi-restraints excluded: chain e residue 316 MET Chi-restraints excluded: chain g residue 31 LYS Chi-restraints excluded: chain g residue 67 THR Chi-restraints excluded: chain g residue 70 ILE Chi-restraints excluded: chain g residue 103 PHE Chi-restraints excluded: chain i residue 127 THR Chi-restraints excluded: chain i residue 129 ILE Chi-restraints excluded: chain i residue 181 ASP Chi-restraints excluded: chain i residue 222 GLU Chi-restraints excluded: chain i residue 280 ASN Chi-restraints excluded: chain i residue 305 VAL Chi-restraints excluded: chain i residue 321 ILE Chi-restraints excluded: chain i residue 341 VAL Chi-restraints excluded: chain i residue 343 VAL Chi-restraints excluded: chain i residue 349 ASN Chi-restraints excluded: chain i residue 350 LEU Chi-restraints excluded: chain k residue 92 TRP Chi-restraints excluded: chain k residue 118 VAL Chi-restraints excluded: chain k residue 132 VAL Chi-restraints excluded: chain k residue 148 VAL Chi-restraints excluded: chain k residue 150 LEU Chi-restraints excluded: chain k residue 154 GLU Chi-restraints excluded: chain k residue 167 VAL Chi-restraints excluded: chain k residue 173 TYR Chi-restraints excluded: chain k residue 255 ILE Chi-restraints excluded: chain k residue 261 GLU Chi-restraints excluded: chain k residue 274 GLU Chi-restraints excluded: chain k residue 280 ASN Chi-restraints excluded: chain k residue 289 GLU Chi-restraints excluded: chain k residue 338 THR Chi-restraints excluded: chain k residue 341 VAL Chi-restraints excluded: chain m residue 38 LEU Chi-restraints excluded: chain m residue 39 GLN Chi-restraints excluded: chain m residue 41 VAL Chi-restraints excluded: chain m residue 57 ASN Chi-restraints excluded: chain m residue 67 THR Chi-restraints excluded: chain m residue 72 VAL Chi-restraints excluded: chain o residue 50 ARG Chi-restraints excluded: chain o residue 70 ILE Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain q residue 40 GLU Chi-restraints excluded: chain s residue 64 ASN Chi-restraints excluded: chain s residue 67 THR Chi-restraints excluded: chain s residue 83 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain u residue 51 ILE Chi-restraints excluded: chain u residue 56 ILE Chi-restraints excluded: chain u residue 102 ILE Chi-restraints excluded: chain Z residue 37 VAL Chi-restraints excluded: chain Z residue 91 SER Chi-restraints excluded: chain Z residue 130 GLU Chi-restraints excluded: chain Z residue 146 ARG Chi-restraints excluded: chain Z residue 328 THR Chi-restraints excluded: chain b residue 117 LEU Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain b residue 151 THR Chi-restraints excluded: chain b residue 178 THR Chi-restraints excluded: chain b residue 186 GLN Chi-restraints excluded: chain b residue 190 SER Chi-restraints excluded: chain b residue 267 GLU Chi-restraints excluded: chain b residue 333 LYS Chi-restraints excluded: chain b residue 337 ASN Chi-restraints excluded: chain b residue 350 LEU Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 25 GLU Chi-restraints excluded: chain d residue 54 PHE Chi-restraints excluded: chain d residue 71 THR Chi-restraints excluded: chain d residue 107 THR Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain d residue 150 GLU Chi-restraints excluded: chain d residue 210 ILE Chi-restraints excluded: chain d residue 241 GLN Chi-restraints excluded: chain d residue 261 LEU Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain f residue 47 VAL Chi-restraints excluded: chain f residue 52 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 LEU Chi-restraints excluded: chain f residue 97 ILE Chi-restraints excluded: chain f residue 116 GLU Chi-restraints excluded: chain f residue 136 VAL Chi-restraints excluded: chain f residue 137 LYS Chi-restraints excluded: chain f residue 214 ASN Chi-restraints excluded: chain f residue 227 MET Chi-restraints excluded: chain f residue 238 HIS Chi-restraints excluded: chain f residue 252 THR Chi-restraints excluded: chain f residue 258 THR Chi-restraints excluded: chain f residue 313 VAL Chi-restraints excluded: chain h residue 31 LYS Chi-restraints excluded: chain h residue 67 THR Chi-restraints excluded: chain h residue 68 THR Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 89 VAL Chi-restraints excluded: chain j residue 104 GLU Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 181 ASP Chi-restraints excluded: chain j residue 222 GLU Chi-restraints excluded: chain j residue 225 ARG Chi-restraints excluded: chain j residue 228 ASP Chi-restraints excluded: chain j residue 231 ILE Chi-restraints excluded: chain j residue 265 ILE Chi-restraints excluded: chain j residue 280 ASN Chi-restraints excluded: chain j residue 302 GLN Chi-restraints excluded: chain j residue 305 VAL Chi-restraints excluded: chain j residue 341 VAL Chi-restraints excluded: chain j residue 346 LYS Chi-restraints excluded: chain l residue 111 PHE Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain l residue 135 VAL Chi-restraints excluded: chain l residue 148 VAL Chi-restraints excluded: chain l residue 152 SER Chi-restraints excluded: chain l residue 167 VAL Chi-restraints excluded: chain l residue 173 TYR Chi-restraints excluded: chain l residue 188 THR Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 231 ILE Chi-restraints excluded: chain l residue 261 GLU Chi-restraints excluded: chain l residue 265 ILE Chi-restraints excluded: chain l residue 316 LYS Chi-restraints excluded: chain l residue 341 VAL Chi-restraints excluded: chain l residue 350 LEU Chi-restraints excluded: chain n residue 41 VAL Chi-restraints excluded: chain n residue 42 ASN Chi-restraints excluded: chain n residue 67 THR Chi-restraints excluded: chain n residue 72 VAL Chi-restraints excluded: chain n residue 77 LEU Chi-restraints excluded: chain n residue 87 LYS Chi-restraints excluded: chain p residue 48 GLU Chi-restraints excluded: chain r residue 33 ASP Chi-restraints excluded: chain r residue 39 GLN Chi-restraints excluded: chain r residue 47 ARG Chi-restraints excluded: chain r residue 59 THR Chi-restraints excluded: chain r residue 62 ASP Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain v residue 51 ILE Chi-restraints excluded: chain v residue 104 ILE Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 139 ILE Chi-restraints excluded: chain M residue 147 LEU Chi-restraints excluded: chain M residue 232 GLU Chi-restraints excluded: chain M residue 311 GLN Chi-restraints excluded: chain N residue 101 LYS Chi-restraints excluded: chain N residue 107 VAL Chi-restraints excluded: chain N residue 109 THR Chi-restraints excluded: chain N residue 115 SER Chi-restraints excluded: chain N residue 117 LEU Chi-restraints excluded: chain N residue 128 PHE Chi-restraints excluded: chain N residue 148 VAL Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 186 GLN Chi-restraints excluded: chain N residue 190 SER Chi-restraints excluded: chain N residue 210 THR Chi-restraints excluded: chain N residue 247 VAL Chi-restraints excluded: chain N residue 261 GLU Chi-restraints excluded: chain N residue 335 LEU Chi-restraints excluded: chain N residue 337 ASN Chi-restraints excluded: chain O residue 1 MET Chi-restraints excluded: chain O residue 25 GLU Chi-restraints excluded: chain O residue 31 THR Chi-restraints excluded: chain O residue 54 PHE Chi-restraints excluded: chain O residue 56 ILE Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 74 ASN Chi-restraints excluded: chain O residue 201 LEU Chi-restraints excluded: chain O residue 203 ILE Chi-restraints excluded: chain O residue 210 ILE Chi-restraints excluded: chain O residue 241 GLN Chi-restraints excluded: chain O residue 243 GLN Chi-restraints excluded: chain O residue 270 ILE Chi-restraints excluded: chain O residue 282 LEU Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 53 HIS Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 77 ASP Chi-restraints excluded: chain P residue 97 ILE Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain P residue 111 ASP Chi-restraints excluded: chain P residue 116 GLU Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 155 LEU Chi-restraints excluded: chain P residue 208 VAL Chi-restraints excluded: chain P residue 210 ILE Chi-restraints excluded: chain P residue 214 ASN Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain P residue 223 ILE Chi-restraints excluded: chain P residue 238 HIS Chi-restraints excluded: chain Q residue 57 ASN Chi-restraints excluded: chain Q residue 67 THR Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 89 VAL Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 181 ASP Chi-restraints excluded: chain R residue 222 GLU Chi-restraints excluded: chain R residue 231 ILE Chi-restraints excluded: chain R residue 278 ARG Chi-restraints excluded: chain R residue 280 ASN Chi-restraints excluded: chain R residue 341 VAL Chi-restraints excluded: chain S residue 127 THR Chi-restraints excluded: chain S residue 132 VAL Chi-restraints excluded: chain S residue 140 VAL Chi-restraints excluded: chain S residue 143 LEU Chi-restraints excluded: chain S residue 148 VAL Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain S residue 204 ILE Chi-restraints excluded: chain S residue 205 LEU Chi-restraints excluded: chain S residue 261 GLU Chi-restraints excluded: chain S residue 289 GLU Chi-restraints excluded: chain S residue 316 LYS Chi-restraints excluded: chain S residue 328 ILE Chi-restraints excluded: chain S residue 349 ASN Chi-restraints excluded: chain T residue 31 LYS Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 42 ASN Chi-restraints excluded: chain T residue 59 THR Chi-restraints excluded: chain T residue 72 VAL Chi-restraints excluded: chain U residue 32 VAL Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain V residue 33 ASP Chi-restraints excluded: chain V residue 39 GLN Chi-restraints excluded: chain V residue 50 ARG Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 88 VAL Chi-restraints excluded: chain W residue 107 PHE Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 62 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 844 random chunks: chunk 531 optimal weight: 0.9980 chunk 713 optimal weight: 0.6980 chunk 205 optimal weight: 3.9990 chunk 617 optimal weight: 6.9990 chunk 98 optimal weight: 0.0270 chunk 186 optimal weight: 1.9990 chunk 670 optimal weight: 8.9990 chunk 280 optimal weight: 2.9990 chunk 688 optimal weight: 0.9980 chunk 84 optimal weight: 70.0000 chunk 123 optimal weight: 0.9990 overall best weight: 0.7440 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 GLN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 337 ASN ** G 349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 45 GLN ** H 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 52 ASN ** L 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 114 GLN e 305 ASN ** i 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 263 GLN f 305 ASN h 85 ASN ** j 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 337 ASN ** n 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 305 ASN R 337 ASN ** S 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 80 ASN ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 57 ASN ** W 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3748 r_free = 0.3748 target = 0.131315 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3412 r_free = 0.3412 target = 0.108319 restraints weight = 140729.453| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.111851 restraints weight = 71300.556| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.114117 restraints weight = 42778.907| |-----------------------------------------------------------------------------| r_work (final): 0.3505 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7477 moved from start: 0.3832 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.883 70385 Z= 0.416 Angle : 0.844 59.198 95107 Z= 0.453 Chirality : 0.047 0.322 10792 Planarity : 0.005 0.128 12405 Dihedral : 5.560 55.514 9732 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 19.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.60 % Favored : 92.40 % Rotamer: Outliers : 5.31 % Allowed : 30.66 % Favored : 64.03 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.29 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.09), residues: 8570 helix: 1.57 (0.08), residues: 4240 sheet: -0.68 (0.15), residues: 1174 loop : -2.34 (0.10), residues: 3156 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP i 92 HIS 0.003 0.001 HIS P 238 PHE 0.043 0.002 PHE d 287 TYR 0.120 0.002 TYR S 98 ARG 0.034 0.001 ARG Z 39 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 45667.69 seconds wall clock time: 783 minutes 40.05 seconds (47020.05 seconds total)